# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kar197_sq
_database_code_depnum_ccdc_archive 'CCDC 2000251'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H36 Cu2 N3 P3 2+, 2(B F4 1-)'
_chemical_formula_sum            'C27 H36 B2 Cu2 F8 N3 P3'
# SQUEEZED solvent info is not included in the formula and  
# related items such as molecular weight and calculated density.
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into a dichloromethane solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         796.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   10.1721(5)
_cell_length_b                   12.2241(6)
_cell_length_c                   14.7284(7)
_cell_angle_alpha                90.6109(11)
_cell_angle_beta                 103.3744(11)
_cell_angle_gamma                99.2242(13)
_cell_volume                     1756.52(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.93
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    1.413
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79742
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.423
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10279
_reflns_number_gt                8243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;The unit cell contains a highly disordered dichloromethane molecule, which
was treated as a diffuse contribution to the overall scattering without
specific atom positions by PLATON/SQUEEZE-211019 (Spek, 2015).

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.6109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10279
_refine_ls_number_parameters     416
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62699(2) 0.82544(2) 0.27651(2) 0.02031(5) Uani 1 1 d . . . . .
Cu2 Cu 0.80007(2) 0.69673(2) 0.25862(2) 0.01974(5) Uani 1 1 d . . . . .
P1 P 0.47742(4) 0.68054(3) 0.19623(3) 0.02510(9) Uani 1 1 d . . . . .
P2 P 0.73984(4) 0.92628(3) 0.18278(3) 0.01927(8) Uani 1 1 d . . . . .
P3 P 0.90930(4) 0.75325(3) 0.40074(3) 0.02133(8) Uani 1 1 d . . . . .
N1 N 0.66809(14) 0.54994(11) 0.24108(10) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.82224(13) 0.74152(11) 0.13281(9) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.68382(14) 0.83693(12) 0.41810(9) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.53068(17) 0.54507(14) 0.21884(13) 0.0281(3) Uani 1 1 d . . . . .
C12 C 0.4434(2) 0.44465(16) 0.21311(17) 0.0427(5) Uani 1 1 d . . . . .
H12 H 0.346919 0.442287 0.197001 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4969(2) 0.34756(16) 0.23092(18) 0.0483(6) Uani 1 1 d . . . . .
H13 H 0.437865 0.278277 0.227611 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6362(2) 0.35325(15) 0.25337(15) 0.0396(5) Uani 1 1 d . . . . .
H14 H 0.675405 0.287909 0.265797 0.048 Uiso 1 1 calc R U . . .
C15 C 0.71866(19) 0.45525(15) 0.25766(13) 0.0320(4) Uani 1 1 d . . . . .
H15 H 0.815273 0.458670 0.272986 0.038 Uiso 1 1 calc R U . . .
C16 C 0.45062(18) 0.68102(15) 0.06789(13) 0.0316(4) Uani 1 1 d . . . . .
H16A H 0.448597 0.757205 0.046114 0.038 Uiso 1 1 calc R U . . .
H16B H 0.524564 0.651147 0.047459 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3124(2) 0.60669(17) 0.02991(16) 0.0438(5) Uani 1 1 d . . . . .
H17A H 0.276282 0.620159 -0.036671 0.053 Uiso 1 1 calc R U . . .
H17B H 0.322277 0.527586 0.035128 0.053 Uiso 1 1 calc R U . . .
C18 C 0.21603(19) 0.63532(18) 0.08804(17) 0.0479(6) Uani 1 1 d . . . . .
H18A H 0.138088 0.573551 0.081808 0.058 Uiso 1 1 calc R U . . .
H18B H 0.179049 0.702560 0.064770 0.058 Uiso 1 1 calc R U . . .
C19 C 0.29248(18) 0.65613(16) 0.19196(16) 0.0399(5) Uani 1 1 d . . . . .
H19A H 0.268850 0.590885 0.227886 0.048 Uiso 1 1 calc R U . . .
H19B H 0.266578 0.721570 0.219209 0.048 Uiso 1 1 calc R U . . .
C21 C 0.78071(15) 0.83528(13) 0.09678(10) 0.0204(3) Uani 1 1 d . . . . .
C22 C 0.77288(17) 0.85722(14) 0.00357(11) 0.0256(3) Uani 1 1 d . . . . .
H22 H 0.741265 0.922224 -0.021275 0.031 Uiso 1 1 calc R U . . .
C23 C 0.81201(18) 0.78262(15) -0.05297(11) 0.0285(4) Uani 1 1 d . . . . .
H23 H 0.805284 0.795337 -0.117275 0.034 Uiso 1 1 calc R U . . .
C24 C 0.86061(18) 0.69010(15) -0.01496(12) 0.0283(3) Uani 1 1 d . . . . .
H24 H 0.891808 0.640067 -0.051714 0.034 Uiso 1 1 calc R U . . .
C25 C 0.86295(17) 0.67177(14) 0.07787(11) 0.0256(3) Uani 1 1 d . . . . .
H25 H 0.894599 0.607273 0.103840 0.031 Uiso 1 1 calc R U . . .
C26 C 0.90669(18) 1.01635(15) 0.22447(13) 0.0313(4) Uani 1 1 d . . . . .
H26A H 0.909886 1.058246 0.283060 0.038 Uiso 1 1 calc R U . . .
H26B H 0.981958 0.972231 0.235812 0.038 Uiso 1 1 calc R U . . .
C27 C 0.9181(2) 1.09477(16) 0.14574(15) 0.0425(5) Uani 1 1 d . . . . .
H27A H 0.988789 1.160696 0.169316 0.051 Uiso 1 1 calc R U . . .
H27B H 0.944836 1.056773 0.094820 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7798(2) 1.12988(16) 0.10945(15) 0.0446(5) Uani 1 1 d . . . . .
H28A H 0.771065 1.151683 0.044058 0.054 Uiso 1 1 calc R U . . .
H28B H 0.772831 1.195033 0.147490 0.054 Uiso 1 1 calc R U . . .
C29 C 0.66346(19) 1.03468(15) 0.11386(13) 0.0302(4) Uani 1 1 d . . . . .
H29A H 0.615517 1.004495 0.050047 0.036 Uiso 1 1 calc R U . . .
H29B H 0.596191 1.061818 0.143690 0.036 Uiso 1 1 calc R U . . .
C31 C 0.79862(17) 0.80362(13) 0.46854(11) 0.0226(3) Uani 1 1 d . . . . .
C32 C 0.82990(19) 0.80800(15) 0.56558(11) 0.0284(4) Uani 1 1 d . . . . .
H32 H 0.910722 0.783893 0.599430 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7429(2) 0.84758(17) 0.61278(12) 0.0362(4) Uani 1 1 d . . . . .
H33 H 0.763440 0.851532 0.679136 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6260(2) 0.88114(18) 0.56174(13) 0.0396(5) Uani 1 1 d . . . . .
H34 H 0.564397 0.908486 0.592326 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5998(2) 0.87438(17) 0.46518(13) 0.0347(4) Uani 1 1 d . . . . .
H35 H 0.518667 0.897252 0.430463 0.042 Uiso 1 1 calc R U . . .
C36 C 1.06538(19) 0.86008(18) 0.42697(14) 0.0395(4) Uani 1 1 d D U . . .
H36A H 1.107492 0.868157 0.372651 0.047 Uiso 0.895(6) 1 calc R U P A 1
H36B H 1.043965 0.932783 0.443688 0.047 Uiso 0.895(6) 1 calc R U P A 1
H36C H 1.071179 0.903989 0.371522 0.047 Uiso 0.105(6) 1 calc R U P A 2
H36D H 1.063609 0.911091 0.479177 0.047 Uiso 0.105(6) 1 calc R U P A 2
C38 C 1.1442(3) 0.6939(3) 0.49628(19) 0.0667(7) Uani 1 1 d D U . . .
H38A H 1.189461 0.661286 0.554060 0.080 Uiso 0.895(6) 1 calc R U P A 1
H38B H 1.186429 0.674859 0.445305 0.080 Uiso 0.895(6) 1 calc R U P A 1
H38C H 1.173747 0.705781 0.565069 0.080 Uiso 0.105(6) 1 calc R U P A 2
H38D H 1.192954 0.636403 0.478175 0.080 Uiso 0.105(6) 1 calc R U P A 2
C37 C 1.1618(3) 0.8167(3) 0.5107(2) 0.0635(9) Uani 0.895(6) 1 d D U P A 1
H37A H 1.258076 0.850542 0.514206 0.076 Uiso 0.895(6) 1 calc R U P A 1
H37B H 1.138215 0.836007 0.569714 0.076 Uiso 0.895(6) 1 calc R U P A 1
C37' C 1.1900(12) 0.7986(13) 0.4542(17) 0.059(4) Uani 0.105(6) 1 d D U P A 2
H37C H 1.223042 0.782365 0.398127 0.071 Uiso 0.105(6) 1 calc R U P A 2
H37D H 1.265882 0.845262 0.499608 0.071 Uiso 0.105(6) 1 calc R U P A 2
C39 C 0.9928(2) 0.64830(17) 0.47131(13) 0.0386(5) Uani 1 1 d . . . . .
H39A H 0.957949 0.636404 0.528504 0.046 Uiso 1 1 calc R U . . .
H39B H 0.974585 0.576707 0.434890 0.046 Uiso 1 1 calc R U . . .
B1 B 0.3451(2) 0.96798(17) 0.21223(14) 0.0282(4) Uani 1 1 d . . . . .
F11 F 0.45738(16) 0.94505(14) 0.27805(9) 0.0669(5) Uani 1 1 d . . . . .
F12 F 0.22954(17) 0.92747(14) 0.24090(14) 0.0838(6) Uani 1 1 d . . . . .
F13 F 0.35632(16) 1.08057(9) 0.20586(8) 0.0516(3) Uani 1 1 d . . . . .
F14 F 0.34555(13) 0.91763(9) 0.12772(8) 0.0413(3) Uani 1 1 d . . . . .
B2 B 1.0450(2) 0.39181(18) 0.25304(14) 0.0315(4) Uani 1 1 d . . . . .
F21 F 1.08645(17) 0.48287(12) 0.31397(11) 0.0731(5) Uani 1 1 d . . . . .
F22 F 1.15600(12) 0.34371(11) 0.24419(9) 0.0459(3) Uani 1 1 d . . . . .
F23 F 0.95398(10) 0.31532(9) 0.28763(7) 0.0337(2) Uani 1 1 d . . . . .
F24 F 0.97911(15) 0.42104(12) 0.16547(9) 0.0547(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.0280(13) . ?
Cu1 P2 2.2492(4) . ?
Cu1 P1 2.2603(5) . ?
Cu1 Cu2 2.5959(3) . ?
Cu2 N2 1.9899(13) . ?
Cu2 N1 2.0362(14) . ?
Cu2 P3 2.1772(4) . ?
P1 C11 1.8339(17) . ?
P1 C19 1.8431(18) . ?
P1 C16 1.8465(19) . ?
P2 C26 1.8370(17) . ?
P2 C21 1.8376(16) . ?
P2 C29 1.8396(17) . ?
P3 C31 1.8367(16) . ?
P3 C36 1.8482(19) . ?
P3 C39 1.8483(18) . ?
N1 C15 1.343(2) . ?
N1 C11 1.351(2) . ?
N2 C25 1.344(2) . ?
N2 C21 1.356(2) . ?
N3 C35 1.347(2) . ?
N3 C31 1.356(2) . ?
C11 C12 1.384(2) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.546(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.388(2) . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.389(2) . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.544(3) . ?
C36 C37' 1.552(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C38 C37' 1.483(10) . ?
C38 C37 1.490(4) . ?
C38 C39 1.509(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
B1 F12 1.361(2) . ?
B1 F13 1.369(2) . ?
B1 F14 1.384(2) . ?
B1 F11 1.385(2) . ?
B2 F21 1.369(2) . ?
B2 F22 1.385(2) . ?
B2 F24 1.388(2) . ?
B2 F23 1.393(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 P2 124.39(4) . . ?
N3 Cu1 P1 122.50(4) . . ?
P2 Cu1 P1 111.379(17) . . ?
N3 Cu1 Cu2 94.63(4) . . ?
P2 Cu1 Cu2 80.142(13) . . ?
P1 Cu1 Cu2 81.180(13) . . ?
N2 Cu2 N1 107.52(5) . . ?
N2 Cu2 P3 133.89(4) . . ?
N1 Cu2 P3 117.48(4) . . ?
N2 Cu2 Cu1 97.40(4) . . ?
N1 Cu2 Cu1 97.71(4) . . ?
P3 Cu2 Cu1 86.503(13) . . ?
C11 P1 C19 104.86(8) . . ?
C11 P1 C16 100.81(8) . . ?
C19 P1 C16 93.61(9) . . ?
C11 P1 Cu1 114.45(6) . . ?
C19 P1 Cu1 123.79(7) . . ?
C16 P1 Cu1 115.37(6) . . ?
C26 P2 C21 100.36(8) . . ?
C26 P2 C29 93.29(9) . . ?
C21 P2 C29 104.78(8) . . ?
C26 P2 Cu1 123.94(6) . . ?
C21 P2 Cu1 110.49(5) . . ?
C29 P2 Cu1 120.62(6) . . ?
C31 P3 C36 103.65(9) . . ?
C31 P3 C39 106.10(8) . . ?
C36 P3 C39 94.10(10) . . ?
C31 P3 Cu2 112.76(5) . . ?
C36 P3 Cu2 122.58(7) . . ?
C39 P3 Cu2 115.15(7) . . ?
C15 N1 C11 118.67(15) . . ?
C15 N1 Cu2 119.11(12) . . ?
C11 N1 Cu2 122.09(11) . . ?
C25 N2 C21 118.86(14) . . ?
C25 N2 Cu2 119.77(11) . . ?
C21 N2 Cu2 120.85(10) . . ?
C35 N3 C31 117.80(14) . . ?
C35 N3 Cu1 118.46(12) . . ?
C31 N3 Cu1 123.65(10) . . ?
N1 C11 C12 120.88(16) . . ?
N1 C11 P1 113.56(12) . . ?
C12 C11 P1 125.55(14) . . ?
C11 C12 C13 119.89(18) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 118.85(18) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.00(17) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.71(17) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 P1 104.98(14) . . ?
C17 C16 H16A 110.8 . . ?
P1 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
P1 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
C18 C17 C16 107.03(17) . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 110.39(16) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 P1 107.12(14) . . ?
C18 C19 H19A 110.3 . . ?
P1 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
P1 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
N2 C21 C22 121.26(14) . . ?
N2 C21 P2 113.50(11) . . ?
C22 C21 P2 125.23(12) . . ?
C21 C22 C23 119.05(16) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 119.51(15) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.53(15) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N2 C25 C24 122.66(16) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C27 C26 P2 104.56(13) . . ?
C27 C26 H26A 110.8 . . ?
P2 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
P2 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C28 C27 C26 108.26(16) . . ?
C28 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 C29 110.57(15) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 P2 107.78(13) . . ?
C28 C29 H29A 110.2 . . ?
P2 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
P2 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N3 C31 C32 121.61(15) . . ?
N3 C31 P3 115.93(11) . . ?
C32 C31 P3 122.46(13) . . ?
C33 C32 C31 119.77(16) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 118.75(16) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 118.94(17) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 123.12(17) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C37 C36 P3 104.49(17) . . ?
C37' C36 P3 107.2(6) . . ?
C37 C36 H36A 110.9 . . ?
P3 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
P3 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C37' C36 H36C 110.3 . . ?
P3 C36 H36C 110.3 . . ?
C37' C36 H36D 110.3 . . ?
P3 C36 H36D 110.3 . . ?
H36C C36 H36D 108.5 . . ?
C37' C38 C39 117.3(5) . . ?
C37 C38 C39 108.3(2) . . ?
C37 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C37' C38 H38C 108.0 . . ?
C39 C38 H38C 108.0 . . ?
C37' C38 H38D 108.0 . . ?
C39 C38 H38D 108.0 . . ?
H38C C38 H38D 107.2 . . ?
C38 C37 C36 107.7(2) . . ?
C38 C37 H37A 110.2 . . ?
C36 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37' C36 107.6(7) . . ?
C38 C37' H37C 110.2 . . ?
C36 C37' H37C 110.2 . . ?
C38 C37' H37D 110.2 . . ?
C36 C37' H37D 110.2 . . ?
H37C C37' H37D 108.5 . . ?
C38 C39 P3 106.07(16) . . ?
C38 C39 H39A 110.5 . . ?
P3 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
P3 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
F12 B1 F13 109.78(16) . . ?
F12 B1 F14 111.31(18) . . ?
F13 B1 F14 110.68(15) . . ?
F12 B1 F11 108.49(18) . . ?
F13 B1 F11 108.71(17) . . ?
F14 B1 F11 107.78(15) . . ?
F21 B2 F22 110.73(18) . . ?
F21 B2 F24 110.64(18) . . ?
F22 B2 F24 108.73(15) . . ?
F21 B2 F23 108.34(15) . . ?
F22 B2 F23 109.34(16) . . ?
F24 B2 F23 109.03(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C11 C12 0.0(3) . . . . ?
Cu2 N1 C11 C12 -175.89(15) . . . . ?
C15 N1 C11 P1 -178.98(13) . . . . ?
Cu2 N1 C11 P1 5.17(19) . . . . ?
C19 P1 C11 N1 -168.73(14) . . . . ?
C16 P1 C11 N1 94.55(14) . . . . ?
Cu1 P1 C11 N1 -29.92(15) . . . . ?
C19 P1 C11 C12 12.4(2) . . . . ?
C16 P1 C11 C12 -84.3(2) . . . . ?
Cu1 P1 C11 C12 151.21(17) . . . . ?
N1 C11 C12 C13 0.4(3) . . . . ?
P1 C11 C12 C13 179.22(18) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C11 N1 C15 C14 -0.3(3) . . . . ?
Cu2 N1 C15 C14 175.66(15) . . . . ?
C13 C14 C15 N1 0.3(3) . . . . ?
C11 P1 C16 C17 77.61(14) . . . . ?
C19 P1 C16 C17 -28.27(14) . . . . ?
Cu1 P1 C16 C17 -158.55(11) . . . . ?
P1 C16 C17 C18 42.43(18) . . . . ?
C16 C17 C18 C19 -39.3(2) . . . . ?
C17 C18 C19 P1 17.44(19) . . . . ?
C11 P1 C19 C18 -95.58(14) . . . . ?
C16 P1 C19 C18 6.61(14) . . . . ?
Cu1 P1 C19 C18 130.57(12) . . . . ?
C25 N2 C21 C22 3.4(2) . . . . ?
Cu2 N2 C21 C22 -168.39(12) . . . . ?
C25 N2 C21 P2 -176.00(12) . . . . ?
Cu2 N2 C21 P2 12.23(15) . . . . ?
C26 P2 C21 N2 91.79(12) . . . . ?
C29 P2 C21 N2 -171.97(12) . . . . ?
Cu1 P2 C21 N2 -40.61(12) . . . . ?
C26 P2 C21 C22 -87.55(15) . . . . ?
C29 P2 C21 C22 8.68(16) . . . . ?
Cu1 P2 C21 C22 140.05(13) . . . . ?
N2 C21 C22 C23 -1.7(2) . . . . ?
P2 C21 C22 C23 177.59(13) . . . . ?
C21 C22 C23 C24 -1.5(2) . . . . ?
C22 C23 C24 C25 2.9(3) . . . . ?
C21 N2 C25 C24 -1.9(2) . . . . ?
Cu2 N2 C25 C24 169.99(13) . . . . ?
C23 C24 C25 N2 -1.3(3) . . . . ?
C21 P2 C26 C27 75.27(13) . . . . ?
C29 P2 C26 C27 -30.41(14) . . . . ?
Cu1 P2 C26 C27 -161.23(10) . . . . ?
P2 C26 C27 C28 41.49(18) . . . . ?
C26 C27 C28 C29 -34.5(2) . . . . ?
C27 C28 C29 P2 11.0(2) . . . . ?
C26 P2 C29 C28 11.64(14) . . . . ?
C21 P2 C29 C28 -89.98(14) . . . . ?
Cu1 P2 C29 C28 144.79(11) . . . . ?
C35 N3 C31 C32 -0.2(2) . . . . ?
Cu1 N3 C31 C32 -176.74(13) . . . . ?
C35 N3 C31 P3 179.95(14) . . . . ?
Cu1 N3 C31 P3 3.45(18) . . . . ?
C36 P3 C31 N3 112.10(14) . . . . ?
C39 P3 C31 N3 -149.47(13) . . . . ?
Cu2 P3 C31 N3 -22.55(14) . . . . ?
C36 P3 C31 C32 -67.71(16) . . . . ?
C39 P3 C31 C32 30.72(17) . . . . ?
Cu2 P3 C31 C32 157.65(13) . . . . ?
N3 C31 C32 C33 -0.3(3) . . . . ?
P3 C31 C32 C33 179.51(15) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C31 N3 C35 C34 0.6(3) . . . . ?
Cu1 N3 C35 C34 177.27(17) . . . . ?
C33 C34 C35 N3 -0.4(3) . . . . ?
C31 P3 C36 C37 92.85(17) . . . . ?
C39 P3 C36 C37 -14.81(18) . . . . ?
Cu2 P3 C36 C37 -138.27(15) . . . . ?
C31 P3 C36 C37' 131.0(9) . . . . ?
C39 P3 C36 C37' 23.3(9) . . . . ?
Cu2 P3 C36 C37' -100.2(9) . . . . ?
C39 C38 C37 C36 -48.2(3) . . . . ?
P3 C36 C37 C38 37.6(3) . . . . ?
C39 C38 C37' C36 22.9(19) . . . . ?
P3 C36 C37' C38 -29.0(17) . . . . ?
C37' C38 C39 P3 -5.6(11) . . . . ?
C37 C38 C39 P3 35.0(2) . . . . ?
C31 P3 C39 C38 -116.23(16) . . . . ?
C36 P3 C39 C38 -10.75(16) . . . . ?
Cu2 P3 C39 C38 118.29(15) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.061



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kar4
_database_code_depnum_ccdc_archive 'CCDC 2000252'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H42 Cu2 N3 P3 2+, 2(B F4 1-), C H2 Cl2'
_chemical_formula_sum            'C31 H44 B2 Cl2 Cu2 F8 N3 P3'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into a dichloromethane solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         923.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   14.598(2)
_cell_length_b                   17.269(2)
_cell_length_c                   31.380(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.502(6)
_cell_angle_gamma                90
_cell_volume                     7778.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4289
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      22.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             3760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.312
_exptl_absorpt_coefficient_mu    1.421
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4140
_exptl_absorpt_correction_T_max  0.5072
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63265
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.320
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14194
_reflns_number_gt                8327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14194
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     556
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.82984(5) 0.18245(4) 0.37198(2) 0.0215(2) Uani 1 1 d . . . . .
Cu2A Cu 0.77401(5) 0.04211(4) 0.36104(2) 0.01963(19) Uani 1 1 d . . . . .
P1A P 0.75994(11) 0.17489(9) 0.42952(5) 0.0201(4) Uani 1 1 d . . . . .
N1A N 0.6758(3) 0.0419(2) 0.39889(15) 0.0168(11) Uani 1 1 d . . . . .
C10A C 0.4328(4) 0.0617(3) 0.4575(2) 0.0273(15) Uani 1 1 d . . . . .
H10D H 0.450398 0.063623 0.489153 0.041 Uiso 1 1 calc R U . . .
H10E H 0.391772 0.017204 0.449123 0.041 Uiso 1 1 calc R U . . .
H10F H 0.400207 0.109462 0.446984 0.041 Uiso 1 1 calc R U . . .
C11A C 0.6638(4) 0.1035(3) 0.42399(18) 0.0187(13) Uani 1 1 d . . . . .
C12A C 0.5863(4) 0.1100(3) 0.44292(19) 0.0229(14) Uani 1 1 d . . . . .
H12A H 0.579129 0.154539 0.459791 0.027 Uiso 1 1 calc R U . . .
C13A C 0.5189(4) 0.0535(3) 0.43797(18) 0.0190(13) Uani 1 1 d . . . . .
C14A C 0.5336(4) -0.0106(3) 0.41362(19) 0.0230(14) Uani 1 1 d . . . . .
H14A H 0.489968 -0.051914 0.409715 0.028 Uiso 1 1 calc R U . . .
C15A C 0.6118(4) -0.0140(3) 0.39516(18) 0.0197(14) Uani 1 1 d . . . . .
H15A H 0.620895 -0.058672 0.378781 0.024 Uiso 1 1 calc R U . . .
C16A C 0.7116(4) 0.2629(3) 0.4493(2) 0.0265(15) Uani 1 1 d . . . . .
H16E H 0.733738 0.309305 0.435725 0.032 Uiso 1 1 calc R U . . .
H16F H 0.642676 0.261779 0.442446 0.032 Uiso 1 1 calc R U . . .
C17A C 0.7460(5) 0.2642(4) 0.4990(2) 0.0378(18) Uani 1 1 d . . . . .
H17E H 0.800117 0.299525 0.506124 0.045 Uiso 1 1 calc R U . . .
H17F H 0.695841 0.284090 0.513469 0.045 Uiso 1 1 calc R U . . .
C18A C 0.7736(5) 0.1844(4) 0.5155(2) 0.0326(17) Uani 1 1 d . . . . .
H18E H 0.717686 0.153169 0.517490 0.039 Uiso 1 1 calc R U . . .
H18F H 0.813344 0.187155 0.544642 0.039 Uiso 1 1 calc R U . . .
C19A C 0.8272(4) 0.1484(3) 0.48319(19) 0.0242(15) Uani 1 1 d . . . . .
H19E H 0.830790 0.091489 0.486665 0.029 Uiso 1 1 calc R U . . .
H19F H 0.891233 0.169601 0.487097 0.029 Uiso 1 1 calc R U . . .
P2A P 0.73358(12) 0.20694(9) 0.30941(5) 0.0243(4) Uani 1 1 d . . . . .
N2A N 0.6955(3) 0.0536(3) 0.30069(15) 0.0208(12) Uani 1 1 d . . . . .
C20A C 0.5204(5) 0.0636(4) 0.1743(2) 0.0413(19) Uani 1 1 d . . . . .
H20D H 0.455045 0.065270 0.177820 0.062 Uiso 1 1 calc R U . . .
H20E H 0.530838 0.017510 0.157635 0.062 Uiso 1 1 calc R U . . .
H20F H 0.534781 0.110107 0.158854 0.062 Uiso 1 1 calc R U . . .
C21A C 0.6806(4) 0.1223(3) 0.2791(2) 0.0238(14) Uani 1 1 d . . . . .
C22A C 0.6251(4) 0.1258(4) 0.23767(19) 0.0263(15) Uani 1 1 d . . . . .
H22A H 0.616894 0.174020 0.222865 0.032 Uiso 1 1 calc R U . . .
C23A C 0.5823(4) 0.0606(4) 0.2181(2) 0.0303(16) Uani 1 1 d . . . . .
C24A C 0.5995(4) -0.0076(4) 0.2408(2) 0.0325(17) Uani 1 1 d . . . . .
H24A H 0.572501 -0.054355 0.228342 0.039 Uiso 1 1 calc R U . . .
C25A C 0.6548(4) -0.0094(4) 0.2810(2) 0.0303(16) Uani 1 1 d . . . . .
H25A H 0.664699 -0.057685 0.295648 0.036 Uiso 1 1 calc R U . . .
C26A C 0.7674(5) 0.2727(4) 0.2686(2) 0.0358(17) Uani 1 1 d . . . . .
H26C H 0.834523 0.285639 0.276166 0.043 Uiso 1 1 calc R U . . .
H26D H 0.755247 0.248342 0.239570 0.043 Uiso 1 1 calc R U . . .
C27A C 0.7078(5) 0.3458(4) 0.2690(2) 0.0414(19) Uani 1 1 d . . . . .
H27C H 0.738175 0.381755 0.291873 0.050 Uiso 1 1 calc R U . . .
H27D H 0.700861 0.372599 0.240734 0.050 Uiso 1 1 calc R U . . .
C28A C 0.6127(5) 0.3218(4) 0.2778(2) 0.0367(18) Uani 1 1 d . . . . .
H28C H 0.576274 0.295500 0.252200 0.044 Uiso 1 1 calc R U . . .
H28D H 0.577418 0.367628 0.284744 0.044 Uiso 1 1 calc R U . . .
C29A C 0.6315(4) 0.2666(3) 0.3165(2) 0.0285(16) Uani 1 1 d . . . . .
H29C H 0.576645 0.233216 0.317046 0.034 Uiso 1 1 calc R U . . .
H29D H 0.645313 0.296056 0.343942 0.034 Uiso 1 1 calc R U . . .
P3A P 0.92230(11) 0.01724(9) 0.37552(5) 0.0214(4) Uani 1 1 d D U . . .
C36A C 0.9627(4) -0.0641(3) 0.3456(2) 0.0279(15) Uani 1 1 d D U . . .
H36E H 0.908836 -0.093636 0.329887 0.033 Uiso 0.756(11) 1 calc R U P A 1
H36F H 0.999498 -0.044568 0.324301 0.033 Uiso 0.756(11) 1 calc R U P A 1
H36G H 0.909927 -0.086283 0.324882 0.033 Uiso 0.244(11) 1 calc R U P A 2
H36H H 1.010508 -0.046080 0.329198 0.033 Uiso 0.244(11) 1 calc R U P A 2
C37A C 1.0228(9) -0.1155(5) 0.3791(3) 0.037(3) Uani 0.756(11) 1 d D U P A 1
H37E H 1.087901 -0.096560 0.385074 0.044 Uiso 0.756(11) 1 calc R U P A 1
H37F H 1.022464 -0.169512 0.368512 0.044 Uiso 0.756(11) 1 calc R U P A 1
C38A C 0.9791(6) -0.1109(5) 0.4205(3) 0.034(2) Uani 0.756(11) 1 d D U P A 1
H38E H 1.018978 -0.137379 0.445137 0.041 Uiso 0.756(11) 1 calc R U P A 1
H38F H 0.916431 -0.134876 0.415601 0.041 Uiso 0.756(11) 1 calc R U P A 1
C39A C 0.9729(12) -0.0217(7) 0.4296(2) 0.032(3) Uani 0.756(11) 1 d D U P A 1
H39E H 1.035375 0.000505 0.440389 0.038 Uiso 0.756(11) 1 calc R U P A 1
H39F H 0.932064 -0.011203 0.450853 0.038 Uiso 0.756(11) 1 calc R U P A 1
C37' C 1.004(3) -0.1246(12) 0.3790(5) 0.033(5) Uani 0.244(11) 1 d D U P A 2
H37G H 1.054003 -0.153683 0.368762 0.040 Uiso 0.244(11) 1 calc R U P A 2
H37H H 0.954949 -0.161737 0.383851 0.040 Uiso 0.244(11) 1 calc R U P A 2
C38' C 1.0429(16) -0.0807(12) 0.4215(6) 0.037(4) Uani 0.244(11) 1 d D U P A 2
H38G H 1.098024 -0.049513 0.418131 0.044 Uiso 0.244(11) 1 calc R U P A 2
H38H H 1.060847 -0.117395 0.445807 0.044 Uiso 0.244(11) 1 calc R U P A 2
C39' C 0.961(4) -0.027(2) 0.4294(4) 0.031(4) Uani 0.244(11) 1 d D U P A 2
H39G H 0.982386 0.012542 0.451732 0.037 Uiso 0.244(11) 1 calc R U P A 2
H39H H 0.909925 -0.057728 0.438389 0.037 Uiso 0.244(11) 1 calc R U P A 2
N3A N 0.9657(3) 0.1691(2) 0.37070(15) 0.0197(11) Uani 1 1 d . . . . .
C30A C 1.2485(4) 0.1346(4) 0.3527(2) 0.0417(19) Uani 1 1 d . . . . .
H30D H 1.258959 0.079151 0.348937 0.063 Uiso 0.5 1 calc R U P B 1
H30E H 1.292711 0.153713 0.377852 0.063 Uiso 0.5 1 calc R U P B 1
H30F H 1.257730 0.162643 0.326712 0.063 Uiso 0.5 1 calc R U P B 1
H30G H 1.278989 0.095244 0.373011 0.063 Uiso 0.5 1 calc R U P C 2
H30H H 1.283391 0.183260 0.357555 0.063 Uiso 0.5 1 calc R U P C 2
H30I H 1.247019 0.117004 0.322934 0.063 Uiso 0.5 1 calc R U P C 2
C31A C 1.0018(4) 0.0972(3) 0.36951(19) 0.0211(14) Uani 1 1 d . . . . .
C32A C 1.0930(4) 0.0853(4) 0.3646(2) 0.0336(17) Uani 1 1 d . . . . .
H32A H 1.116251 0.033911 0.364487 0.040 Uiso 1 1 calc R U . . .
C33A C 1.1511(4) 0.1472(4) 0.3600(2) 0.0306(16) Uani 1 1 d . . . . .
C34A C 1.1136(5) 0.2192(4) 0.3619(2) 0.0315(17) Uani 1 1 d . . . . .
H34A H 1.151055 0.263550 0.359759 0.038 Uiso 1 1 calc R U . . .
C35A C 1.0221(5) 0.2290(4) 0.3669(2) 0.0303(16) Uani 1 1 d . . . . .
H35A H 0.998307 0.280067 0.367745 0.036 Uiso 1 1 calc R U . . .
Cu1B Cu 0.35670(5) 0.49617(4) 0.38067(2) 0.0242(2) Uani 1 1 d . . . . .
Cu2B Cu 0.29377(5) 0.63561(4) 0.36569(2) 0.0219(2) Uani 1 1 d . . . . .
C11B C 0.2132(3) 0.5545(3) 0.28348(19) 0.0251(14) Uani 1 1 d D U . . .
P1B P 0.2926(3) 0.4807(2) 0.31261(14) 0.0252(9) Uani 0.704(6) 1 d D U P D 1
C16B C 0.2219(6) 0.3917(4) 0.3022(3) 0.030(2) Uani 0.704(6) 1 d D U P D 1
H16A H 0.228076 0.360143 0.328947 0.036 Uiso 0.704(6) 1 calc R U P D 1
H16B H 0.155399 0.404902 0.292567 0.036 Uiso 0.704(6) 1 calc R U P D 1
C17B C 0.2587(7) 0.3469(5) 0.2667(3) 0.031(2) Uani 0.704(6) 1 d D U P D 1
H17A H 0.249554 0.290596 0.270233 0.038 Uiso 0.704(6) 1 calc R U P D 1
H17B H 0.224626 0.362635 0.237829 0.038 Uiso 0.704(6) 1 calc R U P D 1
C18B C 0.3601(6) 0.3645(4) 0.2706(3) 0.031(2) Uani 0.704(6) 1 d D U P D 1
H18A H 0.383460 0.345552 0.244746 0.038 Uiso 0.704(6) 1 calc R U P D 1
H18B H 0.396418 0.339415 0.296652 0.038 Uiso 0.704(6) 1 calc R U P D 1
C19B C 0.3694(6) 0.4550(5) 0.2742(3) 0.027(2) Uani 0.704(6) 1 d D U P D 1
H19A H 0.348217 0.479941 0.245668 0.033 Uiso 0.704(6) 1 calc R U P D 1
H19B H 0.434538 0.470531 0.285457 0.033 Uiso 0.704(6) 1 calc R U P D 1
P1B' P 0.2601(6) 0.4652(4) 0.3132(3) 0.025(2) Uani 0.296(6) 1 d D U P D 2
C16' C 0.1537(10) 0.4131(8) 0.3211(5) 0.024(4) Uani 0.296(6) 1 d D U P D 2
H16C H 0.166302 0.381595 0.347873 0.029 Uiso 0.296(6) 1 calc R U P D 2
H16D H 0.103014 0.450092 0.323259 0.029 Uiso 0.296(6) 1 calc R U P D 2
C17' C 0.1268(12) 0.3610(10) 0.2812(6) 0.034(4) Uani 0.296(6) 1 d D U P D 2
H17C H 0.086338 0.318166 0.287632 0.041 Uiso 0.296(6) 1 calc R U P D 2
H17D H 0.092522 0.391240 0.256563 0.041 Uiso 0.296(6) 1 calc R U P D 2
C18' C 0.2150(14) 0.3296(10) 0.2703(8) 0.036(4) Uani 0.296(6) 1 d D U P D 2
H18C H 0.202632 0.305999 0.241081 0.043 Uiso 0.296(6) 1 calc R U P D 2
H18D H 0.241027 0.289300 0.291521 0.043 Uiso 0.296(6) 1 calc R U P D 2
C19' C 0.2858(12) 0.3982(9) 0.2716(6) 0.033(3) Uani 0.296(6) 1 d D U P D 2
H19C H 0.277781 0.424227 0.243062 0.040 Uiso 0.296(6) 1 calc R U P D 2
H19D H 0.350659 0.379007 0.279212 0.040 Uiso 0.296(6) 1 calc R U P D 2
N1B N 0.2198(3) 0.6229(3) 0.30500(15) 0.0213(12) Uani 1 1 d . . . . .
C10B C 0.0479(4) 0.5944(4) 0.1789(2) 0.0303(16) Uani 1 1 d . . . . .
H10A H 0.070590 0.549984 0.164354 0.045 Uiso 1 1 calc R U . . .
H10B H 0.051411 0.641250 0.161633 0.045 Uiso 1 1 calc R U . . .
H10C H -0.016893 0.585317 0.181866 0.045 Uiso 1 1 calc R U . . .
C12B C 0.1618(4) 0.5444(3) 0.2429(2) 0.0239(15) Uani 1 1 d . . . . .
H12B H 0.163892 0.496164 0.228509 0.029 Uiso 1 1 calc R U . . .
C13B C 0.1063(4) 0.6044(3) 0.2224(2) 0.0233(14) Uani 1 1 d . . . . .
C14B C 0.1121(4) 0.6745(3) 0.24492(19) 0.0250(15) Uani 1 1 d . . . . .
H14B H 0.076870 0.717813 0.232477 0.030 Uiso 1 1 calc R U . . .
C15B C 0.1685(4) 0.6815(3) 0.2850(2) 0.0238(15) Uani 1 1 d . . . . .
H15B H 0.171161 0.730151 0.299314 0.029 Uiso 1 1 calc R U . . .
P2B P 0.27640(11) 0.49539(9) 0.43425(5) 0.0197(4) Uani 1 1 d . . . . .
N2B N 0.1935(3) 0.6291(2) 0.40318(15) 0.0161(11) Uani 1 1 d . . . . .
C20B C -0.0463(4) 0.6100(4) 0.4646(2) 0.0291(16) Uani 1 1 d . . . . .
H20A H -0.074077 0.558648 0.458292 0.044 Uiso 1 1 calc R U . . .
H20B H -0.092201 0.649885 0.453428 0.044 Uiso 1 1 calc R U . . .
H20C H -0.027295 0.616196 0.496022 0.044 Uiso 1 1 calc R U . . .
C21B C 0.1825(4) 0.5677(3) 0.42840(18) 0.0191(14) Uani 1 1 d . . . . .
C22B C 0.1051(4) 0.5604(3) 0.44810(19) 0.0202(14) Uani 1 1 d . . . . .
H22B H 0.098409 0.515811 0.464975 0.024 Uiso 1 1 calc R U . . .
C23B C 0.0371(4) 0.6180(3) 0.4433(2) 0.0235(15) Uani 1 1 d . . . . .
C24B C 0.0505(4) 0.6810(3) 0.41819(19) 0.0241(15) Uani 1 1 d . . . . .
H24B H 0.005874 0.721648 0.413757 0.029 Uiso 1 1 calc R U . . .
C25B C 0.1292(4) 0.6850(3) 0.39938(19) 0.0227(14) Uani 1 1 d . . . . .
H25B H 0.137950 0.729748 0.382954 0.027 Uiso 1 1 calc R U . . .
C26B C 0.3358(4) 0.5067(3) 0.4912(2) 0.0289(16) Uani 1 1 d . . . . .
H26A H 0.402531 0.492843 0.494287 0.035 Uiso 1 1 calc R U . . .
H26B H 0.331073 0.560817 0.500883 0.035 Uiso 1 1 calc R U . . .
C27B C 0.2870(4) 0.4524(3) 0.5176(2) 0.0286(16) Uani 1 1 d . . . . .
H27A H 0.229244 0.476527 0.523703 0.034 Uiso 1 1 calc R U . . .
H27B H 0.328055 0.439957 0.545461 0.034 Uiso 1 1 calc R U . . .
C28B C 0.2643(4) 0.3797(3) 0.4906(2) 0.0258(15) Uani 1 1 d . . . . .
H28A H 0.219603 0.347368 0.502921 0.031 Uiso 1 1 calc R U . . .
H28B H 0.321685 0.349092 0.490726 0.031 Uiso 1 1 calc R U . . .
C29B C 0.2216(4) 0.4031(3) 0.44381(19) 0.0247(15) Uani 1 1 d . . . . .
H29A H 0.153260 0.409188 0.440554 0.030 Uiso 1 1 calc R U . . .
H29B H 0.234924 0.363300 0.423046 0.030 Uiso 1 1 calc R U . . .
P3B P 0.44080(12) 0.66032(9) 0.39073(6) 0.0240(4) Uani 1 1 d D U . . .
C36B C 0.4718(9) 0.6659(5) 0.4507(2) 0.0260(18) Uani 0.845(11) 1 d D U P E 1
H36A H 0.416757 0.654602 0.464048 0.031 Uiso 0.845(11) 1 calc R U P E 1
H36B H 0.521524 0.628229 0.461871 0.031 Uiso 0.845(11) 1 calc R U P E 1
C37B C 0.5063(6) 0.7502(4) 0.4613(3) 0.033(2) Uani 0.845(11) 1 d D U P E 1
H37A H 0.452947 0.785289 0.461826 0.039 Uiso 0.845(11) 1 calc R U P E 1
H37B H 0.548369 0.752355 0.489804 0.039 Uiso 0.845(11) 1 calc R U P E 1
C38B C 0.5582(6) 0.7734(5) 0.4252(3) 0.031(2) Uani 0.845(11) 1 d D U P E 1
H38A H 0.617021 0.743876 0.427607 0.037 Uiso 0.845(11) 1 calc R U P E 1
H38B H 0.573149 0.829397 0.427009 0.037 Uiso 0.845(11) 1 calc R U P E 1
C39B C 0.4931(9) 0.7548(5) 0.3826(3) 0.033(2) Uani 0.845(11) 1 d D U P E 1
H39A H 0.528359 0.752159 0.358494 0.039 Uiso 0.845(11) 1 calc R U P E 1
H39B H 0.444242 0.795015 0.375715 0.039 Uiso 0.845(11) 1 calc R U P E 1
C36" C 0.482(5) 0.682(3) 0.4489(4) 0.026(5) Uani 0.155(11) 1 d D U P E 2
H36C H 0.430610 0.699743 0.462794 0.031 Uiso 0.155(11) 1 calc R U P E 2
H36D H 0.510715 0.635051 0.464442 0.031 Uiso 0.155(11) 1 calc R U P E 2
C37" C 0.556(2) 0.7465(19) 0.4490(11) 0.032(4) Uani 0.155(11) 1 d D U P E 2
H37C H 0.565895 0.775490 0.476623 0.038 Uiso 0.155(11) 1 calc R U P E 2
H37D H 0.616696 0.724119 0.444993 0.038 Uiso 0.155(11) 1 calc R U P E 2
C38" C 0.517(3) 0.7993(12) 0.4111(12) 0.033(4) Uani 0.155(11) 1 d D U P E 2
H38C H 0.563859 0.838579 0.406644 0.039 Uiso 0.155(11) 1 calc R U P E 2
H38D H 0.460732 0.826389 0.416796 0.039 Uiso 0.155(11) 1 calc R U P E 2
C39" C 0.493(5) 0.747(2) 0.3712(8) 0.031(5) Uani 0.155(11) 1 d D U P E 2
H39C H 0.549570 0.733629 0.359672 0.038 Uiso 0.155(11) 1 calc R U P E 2
H39D H 0.448093 0.773060 0.348164 0.038 Uiso 0.155(11) 1 calc R U P E 2
N3B N 0.4932(3) 0.5139(3) 0.38236(17) 0.0251(12) Uani 1 1 d . . . . .
C30B C 0.7662(4) 0.5597(4) 0.3557(2) 0.0319(17) Uani 1 1 d . . . . .
H30A H 0.773509 0.615340 0.351258 0.048 Uiso 1 1 calc R U . . .
H30B H 0.774781 0.531611 0.329518 0.048 Uiso 1 1 calc R U . . .
H30C H 0.812932 0.542322 0.380309 0.048 Uiso 1 1 calc R U . . .
C31B C 0.5242(4) 0.5876(3) 0.37870(19) 0.0224(14) Uani 1 1 d . . . . .
C32B C 0.6101(4) 0.6030(4) 0.36984(18) 0.0225(14) Uani 1 1 d . . . . .
H32B H 0.628646 0.655248 0.367180 0.027 Uiso 1 1 calc R U . . .
C33B C 0.6710(4) 0.5440(4) 0.36464(19) 0.0256(15) Uani 1 1 d . . . . .
C34B C 0.6411(4) 0.4690(4) 0.3699(2) 0.0269(15) Uani 1 1 d . . . . .
H34B H 0.681458 0.426498 0.367914 0.032 Uiso 1 1 calc R U . . .
C35B C 0.5537(4) 0.4564(3) 0.3780(2) 0.0268(15) Uani 1 1 d . . . . .
H35B H 0.534299 0.404428 0.380788 0.032 Uiso 1 1 calc R U . . .
B1A B 0.8973(5) 0.3749(4) 0.4133(2) 0.0298(19) Uani 1 1 d D . . . .
F11A F 0.8399(3) 0.3478(2) 0.37511(12) 0.0393(10) Uani 1 1 d D . . . .
F12A F 0.9229(3) 0.31086(19) 0.43961(12) 0.0398(10) Uani 1 1 d D . . . .
F13A F 0.8464(3) 0.4249(2) 0.43407(13) 0.0454(11) Uani 1 1 d D . . . .
F14A F 0.9741(3) 0.4104(2) 0.40294(13) 0.0454(11) Uani 1 1 d D . . . .
B2A B 0.7631(6) -0.2089(4) 0.3562(3) 0.0328(19) Uani 1 1 d . . . . .
F21A F 0.7601(3) -0.1284(2) 0.35776(14) 0.0466(11) Uani 1 1 d . . . . .
F22A F 0.7703(3) -0.2404(2) 0.39711(12) 0.0530(12) Uani 1 1 d . . . . .
F23A F 0.6805(3) -0.2344(3) 0.33007(13) 0.0548(12) Uani 1 1 d . . . . .
F24A F 0.8378(3) -0.2316(2) 0.33729(12) 0.0393(10) Uani 1 1 d . . . . .
B1B B 0.4215(12) 0.2942(9) 0.4133(5) 0.033(3) Uani 0.56(3) 1 d D U P F 1
F11B F 0.3757(11) 0.3514(8) 0.3855(6) 0.044(3) Uani 0.56(3) 1 d D U P F 1
F12B F 0.4699(15) 0.2476(12) 0.3892(8) 0.045(4) Uani 0.56(3) 1 d D U P F 1
F13B F 0.3544(18) 0.2530(14) 0.4300(9) 0.038(5) Uani 0.56(3) 1 d D U P F 1
F14B F 0.4832(12) 0.3298(11) 0.4460(4) 0.053(4) Uani 0.56(3) 1 d D U P F 1
B3B B 0.4128(16) 0.2958(11) 0.4108(7) 0.034(4) Uani 0.44(3) 1 d D U P F 2
F31B F 0.3534(16) 0.3267(14) 0.3742(6) 0.053(5) Uani 0.44(3) 1 d D U P F 2
F32B F 0.4863(16) 0.2605(16) 0.3961(10) 0.038(4) Uani 0.44(3) 1 d D U P F 2
F33B F 0.362(2) 0.2422(18) 0.4298(12) 0.034(5) Uani 0.44(3) 1 d D U P F 2
F34B F 0.4435(17) 0.3553(8) 0.4390(6) 0.046(4) Uani 0.44(3) 1 d D U P F 2
B2B B 0.2768(6) 0.8895(4) 0.3567(3) 0.033(2) Uani 1 1 d . . . . .
F21B F 0.2579(3) 0.8115(2) 0.35570(14) 0.0500(12) Uani 1 1 d . . . . .
F22B F 0.2005(3) 0.9282(3) 0.33277(16) 0.0758(16) Uani 1 1 d . . . . .
F23B F 0.2932(4) 0.9150(3) 0.39821(15) 0.0846(18) Uani 1 1 d . . . . .
F24B F 0.3528(3) 0.9041(2) 0.33719(13) 0.0469(11) Uani 1 1 d . . . . .
C1 C 0.2118(5) 0.1675(4) 0.5015(2) 0.0387(18) Uani 1 1 d . . . . .
H1A H 0.227316 0.183631 0.532295 0.046 Uiso 1 1 calc R U . . .
H1B H 0.256493 0.192859 0.485758 0.046 Uiso 1 1 calc R U . . .
Cl11 Cl 0.22302(14) 0.06593(11) 0.49810(8) 0.0583(6) Uani 1 1 d . . . . .
Cl12 Cl 0.09852(13) 0.19768(11) 0.47955(6) 0.0464(5) Uani 1 1 d . . . . .
C2 C 0.5298(6) 0.6650(5) 0.2518(3) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.569436 0.699133 0.272939 0.071 Uiso 1 1 calc R U . . .
H2B H 0.520063 0.691165 0.223287 0.071 Uiso 1 1 calc R U . . .
Cl21 Cl 0.42524(18) 0.65376(17) 0.26733(9) 0.0904(9) Uani 1 1 d . . . . .
Cl22 Cl 0.59169(17) 0.57310(17) 0.24791(8) 0.0835(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A N3A 2.004(5) . ?
Cu1A P1A 2.2337(18) . ?
Cu1A P2A 2.2367(18) . ?
Cu1A Cu2A 2.5601(10) . ?
Cu2A N1A 2.021(5) . ?
Cu2A N2A 2.037(5) . ?
Cu2A P3A 2.1722(18) . ?
P1A C16A 1.831(6) . ?
P1A C19A 1.846(6) . ?
P1A C11A 1.852(6) . ?
N1A C15A 1.333(7) . ?
N1A C11A 1.355(7) . ?
C10A C13A 1.502(8) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.375(8) . ?
C12A C13A 1.374(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(8) . ?
C14A C15A 1.372(8) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.550(8) . ?
C16A H16E 0.9900 . ?
C16A H16F 0.9900 . ?
C17A C18A 1.502(9) . ?
C17A H17E 0.9900 . ?
C17A H17F 0.9900 . ?
C18A C19A 1.522(8) . ?
C18A H18E 0.9900 . ?
C18A H18F 0.9900 . ?
C19A H19E 0.9900 . ?
C19A H19F 0.9900 . ?
P2A C21A 1.836(6) . ?
P2A C26A 1.846(6) . ?
P2A C29A 1.857(6) . ?
N2A C25A 1.335(7) . ?
N2A C21A 1.365(7) . ?
C20A C23A 1.502(8) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C22A 1.401(8) . ?
C22A C23A 1.378(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.376(9) . ?
C24A C25A 1.370(9) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.534(9) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.521(9) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.527(8) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
P3A C31A 1.835(6) . ?
P3A C36A 1.845(6) . ?
P3A C39' 1.849(10) . ?
P3A C39A 1.849(7) . ?
C36A C37' 1.523(12) . ?
C36A C37A 1.525(9) . ?
C36A H36E 0.9900 . ?
C36A H36F 0.9900 . ?
C36A H36G 0.9900 . ?
C36A H36H 0.9900 . ?
C37A C38A 1.552(12) . ?
C37A H37E 0.9900 . ?
C37A H37F 0.9900 . ?
C38A C39A 1.572(13) . ?
C38A H38E 0.9900 . ?
C38A H38F 0.9900 . ?
C39A H39E 0.9900 . ?
C39A H39F 0.9900 . ?
C37' C38' 1.549(15) . ?
C37' H37G 0.9900 . ?
C37' H37H 0.9900 . ?
C38' C39' 1.572(17) . ?
C38' H38G 0.9900 . ?
C38' H38H 0.9900 . ?
C39' H39G 0.9900 . ?
C39' H39H 0.9900 . ?
N3A C35A 1.340(7) . ?
N3A C31A 1.353(7) . ?
C30A C33A 1.497(8) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30A H30G 0.9800 . ?
C30A H30H 0.9800 . ?
C30A H30I 0.9800 . ?
C31A C32A 1.383(8) . ?
C32A C33A 1.389(9) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.366(9) . ?
C34A C35A 1.384(9) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
Cu1B N3B 2.006(5) . ?
Cu1B P1B 2.186(4) . ?
Cu1B P2B 2.2181(18) . ?
Cu1B P1B' 2.382(9) . ?
Cu1B Cu2B 2.5895(10) . ?
Cu2B N1B 2.023(5) . ?
Cu2B N2B 2.041(5) . ?
Cu2B P3B 2.1890(19) . ?
C11B N1B 1.356(7) . ?
C11B C12B 1.366(8) . ?
C11B P1B 1.848(7) . ?
C11B P1B' 1.866(9) . ?
P1B C19B 1.844(9) . ?
P1B C16B 1.847(8) . ?
C16B C17B 1.532(12) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C17B C18B 1.495(12) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B C19B 1.571(11) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
P1B' C19' 1.834(11) . ?
P1B' C16' 1.850(11) . ?
C16' C17' 1.532(14) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.493(15) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.568(14) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
N1B C15B 1.343(7) . ?
C10B C13B 1.482(8) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C12B C13B 1.399(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.397(8) . ?
C14B C15B 1.378(8) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
P2B C29B 1.833(6) . ?
P2B C21B 1.839(6) . ?
P2B C26B 1.848(6) . ?
N2B C25B 1.336(7) . ?
N2B C21B 1.351(7) . ?
C20B C23B 1.498(8) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C21B C22B 1.389(8) . ?
C22B C23B 1.394(8) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.379(8) . ?
C24B C25B 1.386(8) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.512(8) . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C27B C28B 1.518(8) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C28B C29B 1.539(8) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
P3B C39" 1.835(11) . ?
P3B C31B 1.836(6) . ?
P3B C39B 1.839(7) . ?
P3B C36" 1.853(11) . ?
P3B C36B 1.857(7) . ?
C36B C37B 1.556(10) . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
C37B C38B 1.525(10) . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C38B C39B 1.528(12) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C36" C37" 1.556(14) . ?
C36" H36C 0.9900 . ?
C36" H36D 0.9900 . ?
C37" C38" 1.525(14) . ?
C37" H37C 0.9900 . ?
C37" H37D 0.9900 . ?
C38" C39" 1.531(15) . ?
C38" H38C 0.9900 . ?
C38" H38D 0.9900 . ?
C39" H39C 0.9900 . ?
C39" H39D 0.9900 . ?
N3B C35B 1.353(7) . ?
N3B C31B 1.362(7) . ?
C30B C33B 1.493(8) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C31B C32B 1.360(8) . ?
C32B C33B 1.381(8) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.386(8) . ?
C34B C35B 1.363(8) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
B1A F14A 1.367(8) . ?
B1A F13A 1.377(8) . ?
B1A F12A 1.391(7) . ?
B1A F11A 1.411(7) . ?
B2A F22A 1.380(9) . ?
B2A F24A 1.389(9) . ?
B2A F21A 1.392(8) . ?
B2A F23A 1.400(9) . ?
B1B F14B 1.381(12) . ?
B1B F12B 1.382(12) . ?
B1B F13B 1.388(12) . ?
B1B F11B 1.405(12) . ?
B3B F34B 1.378(14) . ?
B3B F32B 1.383(14) . ?
B3B F33B 1.388(14) . ?
B3B F31B 1.410(14) . ?
B2B F23B 1.353(9) . ?
B2B F21B 1.375(8) . ?
B2B F24B 1.385(9) . ?
B2B F22B 1.396(9) . ?
C1 Cl12 1.752(7) . ?
C1 Cl11 1.767(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl21 1.695(8) . ?
C2 Cl22 1.842(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Cu1A P1A 127.51(15) . . ?
N3A Cu1A P2A 118.02(15) . . ?
P1A Cu1A P2A 114.46(7) . . ?
N3A Cu1A Cu2A 100.40(13) . . ?
P1A Cu1A Cu2A 82.64(5) . . ?
P2A Cu1A Cu2A 85.84(5) . . ?
N1A Cu2A N2A 101.96(18) . . ?
N1A Cu2A P3A 131.54(14) . . ?
N2A Cu2A P3A 125.75(14) . . ?
N1A Cu2A Cu1A 99.52(13) . . ?
N2A Cu2A Cu1A 98.29(14) . . ?
P3A Cu2A Cu1A 83.01(5) . . ?
C16A P1A C19A 94.0(3) . . ?
C16A P1A C11A 104.6(3) . . ?
C19A P1A C11A 100.9(3) . . ?
C16A P1A Cu1A 119.1(2) . . ?
C19A P1A Cu1A 120.4(2) . . ?
C11A P1A Cu1A 114.4(2) . . ?
C15A N1A C11A 117.2(5) . . ?
C15A N1A Cu2A 120.7(4) . . ?
C11A N1A Cu2A 121.4(4) . . ?
C13A C10A H10D 109.5 . . ?
C13A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C13A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1A C11A C12A 121.3(5) . . ?
N1A C11A P1A 113.6(4) . . ?
C12A C11A P1A 125.1(4) . . ?
C13A C12A C11A 121.4(6) . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
C12A C13A C14A 116.8(6) . . ?
C12A C13A C10A 121.4(5) . . ?
C14A C13A C10A 121.8(5) . . ?
C15A C14A C13A 119.5(5) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
N1A C15A C14A 123.8(5) . . ?
N1A C15A H15A 118.1 . . ?
C14A C15A H15A 118.1 . . ?
C17A C16A P1A 106.3(4) . . ?
C17A C16A H16E 110.5 . . ?
P1A C16A H16E 110.5 . . ?
C17A C16A H16F 110.5 . . ?
P1A C16A H16F 110.5 . . ?
H16E C16A H16F 108.7 . . ?
C18A C17A C16A 110.5(5) . . ?
C18A C17A H17E 109.6 . . ?
C16A C17A H17E 109.6 . . ?
C18A C17A H17F 109.6 . . ?
C16A C17A H17F 109.6 . . ?
H17E C17A H17F 108.1 . . ?
C17A C18A C19A 106.4(5) . . ?
C17A C18A H18E 110.4 . . ?
C19A C18A H18E 110.4 . . ?
C17A C18A H18F 110.4 . . ?
C19A C18A H18F 110.4 . . ?
H18E C18A H18F 108.6 . . ?
C18A C19A P1A 104.8(4) . . ?
C18A C19A H19E 110.8 . . ?
P1A C19A H19E 110.8 . . ?
C18A C19A H19F 110.8 . . ?
P1A C19A H19F 110.8 . . ?
H19E C19A H19F 108.9 . . ?
C21A P2A C26A 105.7(3) . . ?
C21A P2A C29A 103.4(3) . . ?
C26A P2A C29A 93.6(3) . . ?
C21A P2A Cu1A 116.3(2) . . ?
C26A P2A Cu1A 121.4(2) . . ?
C29A P2A Cu1A 112.9(2) . . ?
C25A N2A C21A 117.5(5) . . ?
C25A N2A Cu2A 118.6(4) . . ?
C21A N2A Cu2A 124.0(4) . . ?
C23A C20A H20D 109.5 . . ?
C23A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C23A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2A C21A C22A 120.8(6) . . ?
N2A C21A P2A 114.9(4) . . ?
C22A C21A P2A 124.3(5) . . ?
C23A C22A C21A 121.1(6) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C24A C23A C22A 116.4(6) . . ?
C24A C23A C20A 121.8(6) . . ?
C22A C23A C20A 121.9(6) . . ?
C25A C24A C23A 121.2(6) . . ?
C25A C24A H24A 119.4 . . ?
C23A C24A H24A 119.4 . . ?
N2A C25A C24A 123.1(6) . . ?
N2A C25A H25A 118.5 . . ?
C24A C25A H25A 118.5 . . ?
C27A C26A P2A 106.0(5) . . ?
C27A C26A H26C 110.5 . . ?
P2A C26A H26C 110.5 . . ?
C27A C26A H26D 110.5 . . ?
P2A C26A H26D 110.5 . . ?
H26C C26A H26D 108.7 . . ?
C28A C27A C26A 108.4(5) . . ?
C28A C27A H27C 110.0 . . ?
C26A C27A H27C 110.0 . . ?
C28A C27A H27D 110.0 . . ?
C26A C27A H27D 110.0 . . ?
H27C C27A H27D 108.4 . . ?
C27A C28A C29A 106.0(5) . . ?
C27A C28A H28C 110.5 . . ?
C29A C28A H28C 110.5 . . ?
C27A C28A H28D 110.5 . . ?
C29A C28A H28D 110.5 . . ?
H28C C28A H28D 108.7 . . ?
C28A C29A P2A 106.5(4) . . ?
C28A C29A H29C 110.4 . . ?
P2A C29A H29C 110.4 . . ?
C28A C29A H29D 110.4 . . ?
P2A C29A H29D 110.4 . . ?
H29C C29A H29D 108.6 . . ?
C31A P3A C36A 104.7(3) . . ?
C31A P3A C39' 108.3(19) . . ?
C36A P3A C39' 94.5(6) . . ?
C31A P3A C39A 102.3(6) . . ?
C36A P3A C39A 94.5(3) . . ?
C31A P3A Cu2A 117.0(2) . . ?
C36A P3A Cu2A 116.3(2) . . ?
C39' P3A Cu2A 113.4(15) . . ?
C39A P3A Cu2A 118.7(5) . . ?
C37' C36A P3A 107.1(8) . . ?
C37A C36A P3A 106.8(5) . . ?
C37A C36A H36E 110.4 . . ?
P3A C36A H36E 110.4 . . ?
C37A C36A H36F 110.4 . . ?
P3A C36A H36F 110.4 . . ?
H36E C36A H36F 108.6 . . ?
C37' C36A H36G 110.3 . . ?
P3A C36A H36G 110.3 . . ?
C37' C36A H36H 110.3 . . ?
P3A C36A H36H 110.3 . . ?
H36G C36A H36H 108.5 . . ?
C36A C37A C38A 106.0(7) . . ?
C36A C37A H37E 110.5 . . ?
C38A C37A H37E 110.5 . . ?
C36A C37A H37F 110.5 . . ?
C38A C37A H37F 110.5 . . ?
H37E C37A H37F 108.7 . . ?
C37A C38A C39A 104.3(8) . . ?
C37A C38A H38E 110.9 . . ?
C39A C38A H38E 110.9 . . ?
C37A C38A H38F 110.9 . . ?
C39A C38A H38F 110.9 . . ?
H38E C38A H38F 108.9 . . ?
C38A C39A P3A 102.6(6) . . ?
C38A C39A H39E 111.3 . . ?
P3A C39A H39E 111.3 . . ?
C38A C39A H39F 111.3 . . ?
P3A C39A H39F 111.3 . . ?
H39E C39A H39F 109.2 . . ?
C36A C37' C38' 107.1(12) . . ?
C36A C37' H37G 110.3 . . ?
C38' C37' H37G 110.3 . . ?
C36A C37' H37H 110.3 . . ?
C38' C37' H37H 110.3 . . ?
H37G C37' H37H 108.6 . . ?
C37' C38' C39' 104.6(14) . . ?
C37' C38' H38G 110.8 . . ?
C39' C38' H38G 110.8 . . ?
C37' C38' H38H 110.8 . . ?
C39' C38' H38H 110.8 . . ?
H38G C38' H38H 108.9 . . ?
C38' C39' P3A 102.2(11) . . ?
C38' C39' H39G 111.3 . . ?
P3A C39' H39G 111.3 . . ?
C38' C39' H39H 111.3 . . ?
P3A C39' H39H 111.3 . . ?
H39G C39' H39H 109.2 . . ?
C35A N3A C31A 117.2(5) . . ?
C35A N3A Cu1A 122.6(4) . . ?
C31A N3A Cu1A 119.9(4) . . ?
C33A C30A H30D 109.5 . . ?
C33A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C33A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C33A C30A H30G 109.5 . . ?
C33A C30A H30H 109.5 . . ?
H30G C30A H30H 109.5 . . ?
C33A C30A H30I 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
N3A C31A C32A 121.9(5) . . ?
N3A C31A P3A 115.5(4) . . ?
C32A C31A P3A 122.6(5) . . ?
C31A C32A C33A 121.0(6) . . ?
C31A C32A H32A 119.5 . . ?
C33A C32A H32A 119.5 . . ?
C34A C33A C32A 116.1(6) . . ?
C34A C33A C30A 122.6(6) . . ?
C32A C33A C30A 121.3(6) . . ?
C33A C34A C35A 121.2(6) . . ?
C33A C34A H34A 119.4 . . ?
C35A C34A H34A 119.4 . . ?
N3A C35A C34A 122.5(6) . . ?
N3A C35A H35A 118.7 . . ?
C34A C35A H35A 118.7 . . ?
N3B Cu1B P1B 106.90(19) . . ?
N3B Cu1B P2B 129.80(16) . . ?
P1B Cu1B P2B 123.26(12) . . ?
N3B Cu1B P1B' 118.8(3) . . ?
P2B Cu1B P1B' 111.3(2) . . ?
N3B Cu1B Cu2B 100.39(13) . . ?
P1B Cu1B Cu2B 82.04(9) . . ?
P2B Cu1B Cu2B 85.65(5) . . ?
P1B' Cu1B Cu2B 85.07(16) . . ?
N1B Cu2B N2B 102.75(18) . . ?
N1B Cu2B P3B 132.81(14) . . ?
N2B Cu2B P3B 124.25(14) . . ?
N1B Cu2B Cu1B 100.43(14) . . ?
N2B Cu2B Cu1B 96.45(12) . . ?
P3B Cu2B Cu1B 79.86(5) . . ?
N1B C11B C12B 123.6(5) . . ?
N1B C11B P1B 111.9(4) . . ?
C12B C11B P1B 124.1(5) . . ?
N1B C11B P1B' 119.0(5) . . ?
C12B C11B P1B' 116.7(5) . . ?
C19B P1B C16B 94.0(4) . . ?
C19B P1B C11B 104.1(4) . . ?
C16B P1B C11B 101.9(4) . . ?
C19B P1B Cu1B 117.7(3) . . ?
C16B P1B Cu1B 113.6(3) . . ?
C11B P1B Cu1B 121.2(3) . . ?
C17B C16B P1B 106.9(6) . . ?
C17B C16B H16A 110.3 . . ?
P1B C16B H16A 110.3 . . ?
C17B C16B H16B 110.3 . . ?
P1B C16B H16B 110.3 . . ?
H16A C16B H16B 108.6 . . ?
C18B C17B C16B 108.2(8) . . ?
C18B C17B H17A 110.1 . . ?
C16B C17B H17A 110.1 . . ?
C18B C17B H17B 110.1 . . ?
C16B C17B H17B 110.1 . . ?
H17A C17B H17B 108.4 . . ?
C17B C18B C19B 106.2(7) . . ?
C17B C18B H18A 110.5 . . ?
C19B C18B H18A 110.5 . . ?
C17B C18B H18B 110.5 . . ?
C19B C18B H18B 110.5 . . ?
H18A C18B H18B 108.7 . . ?
C18B C19B P1B 103.4(6) . . ?
C18B C19B H19A 111.1 . . ?
P1B C19B H19A 111.1 . . ?
C18B C19B H19B 111.1 . . ?
P1B C19B H19B 111.1 . . ?
H19A C19B H19B 109.0 . . ?
C19' P1B' C16' 94.2(6) . . ?
C19' P1B' C11B 105.7(7) . . ?
C16' P1B' C11B 103.2(6) . . ?
C19' P1B' Cu1B 127.5(7) . . ?
C16' P1B' Cu1B 111.4(6) . . ?
C11B P1B' Cu1B 111.3(4) . . ?
C17' C16' P1B' 105.8(9) . . ?
C17' C16' H16C 110.6 . . ?
P1B' C16' H16C 110.6 . . ?
C17' C16' H16D 110.6 . . ?
P1B' C16' H16D 110.6 . . ?
H16C C16' H16D 108.7 . . ?
C18' C17' C16' 107.2(12) . . ?
C18' C17' H17C 110.3 . . ?
C16' C17' H17C 110.3 . . ?
C18' C17' H17D 110.3 . . ?
C16' C17' H17D 110.3 . . ?
H17C C17' H17D 108.5 . . ?
C17' C18' C19' 108.2(11) . . ?
C17' C18' H18C 110.1 . . ?
C19' C18' H18C 110.1 . . ?
C17' C18' H18D 110.1 . . ?
C19' C18' H18D 110.1 . . ?
H18C C18' H18D 108.4 . . ?
C18' C19' P1B' 106.0(9) . . ?
C18' C19' H19C 110.5 . . ?
P1B' C19' H19C 110.5 . . ?
C18' C19' H19D 110.5 . . ?
P1B' C19' H19D 110.5 . . ?
H19C C19' H19D 108.7 . . ?
C15B N1B C11B 116.2(5) . . ?
C15B N1B Cu2B 120.9(4) . . ?
C11B N1B Cu2B 122.7(4) . . ?
C13B C10B H10A 109.5 . . ?
C13B C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C13B C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C11B C12B C13B 120.5(6) . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B H12B 119.7 . . ?
C14B C13B C12B 115.6(6) . . ?
C14B C13B C10B 122.6(6) . . ?
C12B C13B C10B 121.7(5) . . ?
C15B C14B C13B 120.6(6) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
N1B C15B C14B 123.4(6) . . ?
N1B C15B H15B 118.3 . . ?
C14B C15B H15B 118.3 . . ?
C29B P2B C21B 105.5(3) . . ?
C29B P2B C26B 94.3(3) . . ?
C21B P2B C26B 103.6(3) . . ?
C29B P2B Cu1B 115.9(2) . . ?
C21B P2B Cu1B 114.1(2) . . ?
C26B P2B Cu1B 120.8(2) . . ?
C25B N2B C21B 117.6(5) . . ?
C25B N2B Cu2B 118.3(4) . . ?
C21B N2B Cu2B 123.7(4) . . ?
C23B C20B H20A 109.5 . . ?
C23B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C23B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
N2B C21B C22B 121.7(5) . . ?
N2B C21B P2B 115.2(4) . . ?
C22B C21B P2B 123.1(4) . . ?
C21B C22B C23B 120.6(5) . . ?
C21B C22B H22B 119.7 . . ?
C23B C22B H22B 119.7 . . ?
C24B C23B C22B 116.9(6) . . ?
C24B C23B C20B 122.7(5) . . ?
C22B C23B C20B 120.5(6) . . ?
C23B C24B C25B 119.9(6) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
N2B C25B C24B 123.3(6) . . ?
N2B C25B H25B 118.3 . . ?
C24B C25B H25B 118.3 . . ?
C27B C26B P2B 106.2(4) . . ?
C27B C26B H26A 110.5 . . ?
P2B C26B H26A 110.5 . . ?
C27B C26B H26B 110.5 . . ?
P2B C26B H26B 110.5 . . ?
H26A C26B H26B 108.7 . . ?
C26B C27B C28B 106.4(5) . . ?
C26B C27B H27A 110.4 . . ?
C28B C27B H27A 110.4 . . ?
C26B C27B H27B 110.4 . . ?
C28B C27B H27B 110.4 . . ?
H27A C27B H27B 108.6 . . ?
C27B C28B C29B 109.0(5) . . ?
C27B C28B H28A 109.9 . . ?
C29B C28B H28A 109.9 . . ?
C27B C28B H28B 109.9 . . ?
C29B C28B H28B 109.9 . . ?
H28A C28B H28B 108.3 . . ?
C28B C29B P2B 105.7(4) . . ?
C28B C29B H29A 110.6 . . ?
P2B C29B H29A 110.6 . . ?
C28B C29B H29B 110.6 . . ?
P2B C29B H29B 110.6 . . ?
H29A C29B H29B 108.7 . . ?
C39" P3B C31B 99(2) . . ?
C31B P3B C39B 105.7(5) . . ?
C39" P3B C36" 94.9(7) . . ?
C31B P3B C36" 103(2) . . ?
C31B P3B C36B 101.3(5) . . ?
C39B P3B C36B 93.7(3) . . ?
C39" P3B Cu2B 119(2) . . ?
C31B P3B Cu2B 115.9(2) . . ?
C39B P3B Cu2B 121.8(4) . . ?
C36" P3B Cu2B 121(2) . . ?
C36B P3B Cu2B 114.6(4) . . ?
C37B C36B P3B 105.9(5) . . ?
C37B C36B H36A 110.6 . . ?
P3B C36B H36A 110.6 . . ?
C37B C36B H36B 110.6 . . ?
P3B C36B H36B 110.6 . . ?
H36A C36B H36B 108.7 . . ?
C38B C37B C36B 105.9(7) . . ?
C38B C37B H37A 110.5 . . ?
C36B C37B H37A 110.5 . . ?
C38B C37B H37B 110.5 . . ?
C36B C37B H37B 110.5 . . ?
H37A C37B H37B 108.7 . . ?
C37B C38B C39B 106.3(7) . . ?
C37B C38B H38A 110.5 . . ?
C39B C38B H38A 110.5 . . ?
C37B C38B H38B 110.5 . . ?
C39B C38B H38B 110.5 . . ?
H38A C38B H38B 108.7 . . ?
C38B C39B P3B 105.8(6) . . ?
C38B C39B H39A 110.6 . . ?
P3B C39B H39A 110.6 . . ?
C38B C39B H39B 110.6 . . ?
P3B C39B H39B 110.6 . . ?
H39A C39B H39B 108.7 . . ?
C37" C36" P3B 104.3(11) . . ?
C37" C36" H36C 110.9 . . ?
P3B C36" H36C 110.9 . . ?
C37" C36" H36D 110.9 . . ?
P3B C36" H36D 110.9 . . ?
H36C C36" H36D 108.9 . . ?
C38" C37" C36" 105.6(15) . . ?
C38" C37" H37C 110.6 . . ?
C36" C37" H37C 110.6 . . ?
C38" C37" H37D 110.6 . . ?
C36" C37" H37D 110.6 . . ?
H37C C37" H37D 108.8 . . ?
C37" C38" C39" 106.4(15) . . ?
C37" C38" H38C 110.5 . . ?
C39" C38" H38C 110.5 . . ?
C37" C38" H38D 110.5 . . ?
C39" C38" H38D 110.5 . . ?
H38C C38" H38D 108.6 . . ?
C38" C39" P3B 104.9(12) . . ?
C38" C39" H39C 110.8 . . ?
P3B C39" H39C 110.8 . . ?
C38" C39" H39D 110.8 . . ?
P3B C39" H39D 110.8 . . ?
H39C C39" H39D 108.8 . . ?
C35B N3B C31B 116.3(5) . . ?
C35B N3B Cu1B 123.3(4) . . ?
C31B N3B Cu1B 119.0(4) . . ?
C33B C30B H30A 109.5 . . ?
C33B C30B H30B 109.5 . . ?
H30A C30B H30B 109.5 . . ?
C33B C30B H30C 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C32B C31B N3B 122.2(5) . . ?
C32B C31B P3B 125.4(5) . . ?
N3B C31B P3B 112.2(4) . . ?
C31B C32B C33B 121.1(6) . . ?
C31B C32B H32B 119.4 . . ?
C33B C32B H32B 119.4 . . ?
C32B C33B C34B 116.9(6) . . ?
C32B C33B C30B 122.0(6) . . ?
C34B C33B C30B 121.1(6) . . ?
C35B C34B C33B 119.8(6) . . ?
C35B C34B H34B 120.1 . . ?
C33B C34B H34B 120.1 . . ?
N3B C35B C34B 123.5(6) . . ?
N3B C35B H35B 118.2 . . ?
C34B C35B H35B 118.2 . . ?
F14A B1A F13A 111.6(5) . . ?
F14A B1A F12A 110.7(5) . . ?
F13A B1A F12A 109.1(6) . . ?
F14A B1A F11A 109.4(6) . . ?
F13A B1A F11A 108.8(5) . . ?
F12A B1A F11A 107.1(5) . . ?
F22A B2A F24A 110.7(6) . . ?
F22A B2A F21A 111.1(6) . . ?
F24A B2A F21A 109.2(6) . . ?
F22A B2A F23A 109.5(6) . . ?
F24A B2A F23A 108.6(6) . . ?
F21A B2A F23A 107.7(6) . . ?
F14B B1B F12B 109.7(13) . . ?
F14B B1B F13B 111.0(14) . . ?
F12B B1B F13B 111.9(14) . . ?
F14B B1B F11B 108.7(11) . . ?
F12B B1B F11B 107.6(13) . . ?
F13B B1B F11B 107.8(13) . . ?
F34B B3B F32B 111.2(15) . . ?
F34B B3B F33B 111.0(17) . . ?
F32B B3B F33B 110.9(17) . . ?
F34B B3B F31B 108.7(14) . . ?
F32B B3B F31B 107.2(16) . . ?
F33B B3B F31B 107.7(17) . . ?
F23B B2B F21B 109.9(6) . . ?
F23B B2B F24B 110.6(6) . . ?
F21B B2B F24B 110.0(6) . . ?
F23B B2B F22B 110.3(7) . . ?
F21B B2B F22B 108.5(6) . . ?
F24B B2B F22B 107.4(6) . . ?
Cl12 C1 Cl11 111.3(4) . . ?
Cl12 C1 H1A 109.4 . . ?
Cl11 C1 H1A 109.4 . . ?
Cl12 C1 H1B 109.4 . . ?
Cl11 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
Cl21 C2 Cl22 113.5(5) . . ?
Cl21 C2 H2A 108.9 . . ?
Cl22 C2 H2A 108.9 . . ?
Cl21 C2 H2B 108.9 . . ?
Cl22 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15A N1A C11A C12A -3.3(8) . . . . ?
Cu2A N1A C11A C12A 167.0(4) . . . . ?
C15A N1A C11A P1A 176.7(4) . . . . ?
Cu2A N1A C11A P1A -13.0(6) . . . . ?
C16A P1A C11A N1A 162.9(4) . . . . ?
C19A P1A C11A N1A -100.0(4) . . . . ?
Cu1A P1A C11A N1A 30.8(5) . . . . ?
C16A P1A C11A C12A -17.1(6) . . . . ?
C19A P1A C11A C12A 80.0(5) . . . . ?
Cu1A P1A C11A C12A -149.2(5) . . . . ?
N1A C11A C12A C13A 1.5(9) . . . . ?
P1A C11A C12A C13A -178.5(4) . . . . ?
C11A C12A C13A C14A 1.0(9) . . . . ?
C11A C12A C13A C10A -178.1(5) . . . . ?
C12A C13A C14A C15A -1.4(8) . . . . ?
C10A C13A C14A C15A 177.6(5) . . . . ?
C11A N1A C15A C14A 2.9(8) . . . . ?
Cu2A N1A C15A C14A -167.5(4) . . . . ?
C13A C14A C15A N1A -0.5(9) . . . . ?
C19A P1A C16A C17A -4.0(5) . . . . ?
C11A P1A C16A C17A 98.4(4) . . . . ?
Cu1A P1A C16A C17A -132.3(4) . . . . ?
P1A C16A C17A C18A -21.1(7) . . . . ?
C16A C17A C18A C19A 42.3(7) . . . . ?
C17A C18A C19A P1A -43.0(6) . . . . ?
C16A P1A C19A C18A 27.0(4) . . . . ?
C11A P1A C19A C18A -78.6(4) . . . . ?
Cu1A P1A C19A C18A 154.4(3) . . . . ?
C25A N2A C21A C22A -0.4(8) . . . . ?
Cu2A N2A C21A C22A -179.5(4) . . . . ?
C25A N2A C21A P2A 176.8(4) . . . . ?
Cu2A N2A C21A P2A -2.3(6) . . . . ?
C26A P2A C21A N2A 146.5(5) . . . . ?
C29A P2A C21A N2A -115.8(5) . . . . ?
Cu1A P2A C21A N2A 8.6(5) . . . . ?
C26A P2A C21A C22A -36.4(6) . . . . ?
C29A P2A C21A C22A 61.4(6) . . . . ?
Cu1A P2A C21A C22A -174.3(4) . . . . ?
N2A C21A C22A C23A 1.6(9) . . . . ?
P2A C21A C22A C23A -175.4(5) . . . . ?
C21A C22A C23A C24A -1.9(9) . . . . ?
C21A C22A C23A C20A 178.2(6) . . . . ?
C22A C23A C24A C25A 1.3(9) . . . . ?
C20A C23A C24A C25A -178.9(6) . . . . ?
C21A N2A C25A C24A -0.2(9) . . . . ?
Cu2A N2A C25A C24A 178.9(5) . . . . ?
C23A C24A C25A N2A -0.2(10) . . . . ?
C21A P2A C26A C27A 115.5(5) . . . . ?
C29A P2A C26A C27A 10.5(5) . . . . ?
Cu1A P2A C26A C27A -109.3(4) . . . . ?
P2A C26A C27A C28A -34.8(7) . . . . ?
C26A C27A C28A C29A 47.7(7) . . . . ?
C27A C28A C29A P2A -37.9(6) . . . . ?
C21A P2A C29A C28A -91.3(5) . . . . ?
C26A P2A C29A C28A 15.8(5) . . . . ?
Cu1A P2A C29A C28A 142.2(4) . . . . ?
C31A P3A C36A C37' 111.3(18) . . . . ?
C39' P3A C36A C37' 1(3) . . . . ?
Cu2A P3A C36A C37' -117.9(18) . . . . ?
C31A P3A C36A C37A 98.7(7) . . . . ?
C39A P3A C36A C37A -5.3(9) . . . . ?
Cu2A P3A C36A C37A -130.5(6) . . . . ?
P3A C36A C37A C38A 34.0(9) . . . . ?
C36A C37A C38A C39A -53.2(12) . . . . ?
C37A C38A C39A P3A 46.8(12) . . . . ?
C31A P3A C39A C38A -130.1(9) . . . . ?
C36A P3A C39A C38A -24.0(10) . . . . ?
Cu2A P3A C39A C38A 99.3(8) . . . . ?
P3A C36A C37' C38' -30(3) . . . . ?
C36A C37' C38' C39' 51(3) . . . . ?
C37' C38' C39' P3A -47(3) . . . . ?
C31A P3A C39' C38' -80(2) . . . . ?
C36A P3A C39' C38' 27(3) . . . . ?
Cu2A P3A C39' C38' 148(2) . . . . ?
C35A N3A C31A C32A 0.0(9) . . . . ?
Cu1A N3A C31A C32A 174.0(5) . . . . ?
C35A N3A C31A P3A 179.2(4) . . . . ?
Cu1A N3A C31A P3A -6.8(6) . . . . ?
C36A P3A C31A N3A 151.4(4) . . . . ?
C39' P3A C31A N3A -108.7(8) . . . . ?
C39A P3A C31A N3A -110.5(5) . . . . ?
Cu2A P3A C31A N3A 21.0(5) . . . . ?
C36A P3A C31A C32A -29.4(6) . . . . ?
C39' P3A C31A C32A 70.5(8) . . . . ?
C39A P3A C31A C32A 68.6(6) . . . . ?
Cu2A P3A C31A C32A -159.8(5) . . . . ?
N3A C31A C32A C33A -1.2(10) . . . . ?
P3A C31A C32A C33A 179.7(5) . . . . ?
C31A C32A C33A C34A 2.0(10) . . . . ?
C31A C32A C33A C30A -177.2(6) . . . . ?
C32A C33A C34A C35A -1.8(10) . . . . ?
C30A C33A C34A C35A 177.4(6) . . . . ?
C31A N3A C35A C34A 0.1(9) . . . . ?
Cu1A N3A C35A C34A -173.7(5) . . . . ?
C33A C34A C35A N3A 0.8(10) . . . . ?
N1B C11B P1B C19B -119.9(4) . . . . ?
C12B C11B P1B C19B 53.1(5) . . . . ?
N1B C11B P1B C16B 142.8(4) . . . . ?
C12B C11B P1B C16B -44.2(5) . . . . ?
N1B C11B P1B Cu1B 15.5(4) . . . . ?
C12B C11B P1B Cu1B -171.4(3) . . . . ?
C19B P1B C16B C17B -3.0(7) . . . . ?
C11B P1B C16B C17B 102.3(6) . . . . ?
Cu1B P1B C16B C17B -125.7(6) . . . . ?
P1B C16B C17B C18B 30.0(9) . . . . ?
C16B C17B C18B C19B -48.4(10) . . . . ?
C17B C18B C19B P1B 43.8(8) . . . . ?
C16B P1B C19B C18B -22.7(6) . . . . ?
C11B P1B C19B C18B -126.1(5) . . . . ?
Cu1B P1B C19B C18B 96.6(6) . . . . ?
N1B C11B P1B' C19' -155.9(6) . . . . ?
C12B C11B P1B' C19' 33.6(7) . . . . ?
N1B C11B P1B' C16' 105.8(6) . . . . ?
C12B C11B P1B' C16' -64.7(7) . . . . ?
N1B C11B P1B' Cu1B -13.8(6) . . . . ?
C12B C11B P1B' Cu1B 175.6(4) . . . . ?
C19' P1B' C16' C17' -17.3(13) . . . . ?
C11B P1B' C16' C17' 89.9(12) . . . . ?
Cu1B P1B' C16' C17' -150.6(10) . . . . ?
P1B' C16' C17' C18' 39.0(17) . . . . ?
C16' C17' C18' C19' -46(2) . . . . ?
C17' C18' C19' P1B' 32(2) . . . . ?
C16' P1B' C19' C18' -7.6(15) . . . . ?
C11B P1B' C19' C18' -112.6(14) . . . . ?
Cu1B P1B' C19' C18' 113.6(14) . . . . ?
C12B C11B N1B C15B 3.2(6) . . . . ?
P1B C11B N1B C15B 176.3(4) . . . . ?
P1B' C11B N1B C15B -166.6(5) . . . . ?
C12B C11B N1B Cu2B 178.4(4) . . . . ?
P1B C11B N1B Cu2B -8.5(4) . . . . ?
P1B' C11B N1B Cu2B 8.6(5) . . . . ?
N1B C11B C12B C13B -5.1(6) . . . . ?
P1B C11B C12B C13B -177.3(5) . . . . ?
P1B' C11B C12B C13B 165.0(6) . . . . ?
C11B C12B C13B C14B 3.8(8) . . . . ?
C11B C12B C13B C10B -178.3(5) . . . . ?
C12B C13B C14B C15B -1.1(9) . . . . ?
C10B C13B C14B C15B -179.0(6) . . . . ?
C11B N1B C15B C14B -0.4(8) . . . . ?
Cu2B N1B C15B C14B -175.7(5) . . . . ?
C13B C14B C15B N1B -0.6(10) . . . . ?
C25B N2B C21B C22B 3.1(8) . . . . ?
Cu2B N2B C21B C22B -169.9(4) . . . . ?
C25B N2B C21B P2B -177.2(4) . . . . ?
Cu2B N2B C21B P2B 9.8(6) . . . . ?
C29B P2B C21B N2B -151.7(4) . . . . ?
C26B P2B C21B N2B 109.8(4) . . . . ?
Cu1B P2B C21B N2B -23.4(5) . . . . ?
C29B P2B C21B C22B 28.0(6) . . . . ?
C26B P2B C21B C22B -70.4(5) . . . . ?
Cu1B P2B C21B C22B 156.3(4) . . . . ?
N2B C21B C22B C23B -1.8(9) . . . . ?
P2B C21B C22B C23B 178.5(4) . . . . ?
C21B C22B C23B C24B 0.5(8) . . . . ?
C21B C22B C23B C20B 179.9(5) . . . . ?
C22B C23B C24B C25B -0.5(9) . . . . ?
C20B C23B C24B C25B -180.0(6) . . . . ?
C21B N2B C25B C24B -3.2(8) . . . . ?
Cu2B N2B C25B C24B 170.2(4) . . . . ?
C23B C24B C25B N2B 2.0(9) . . . . ?
C29B P2B C26B C27B -17.6(5) . . . . ?
C21B P2B C26B C27B 89.5(4) . . . . ?
Cu1B P2B C26B C27B -141.2(4) . . . . ?
P2B C26B C27B C28B 38.3(6) . . . . ?
C26B C27B C28B C29B -46.3(6) . . . . ?
C27B C28B C29B P2B 31.8(6) . . . . ?
C21B P2B C29B C28B -113.2(4) . . . . ?
C26B P2B C29B C28B -7.8(4) . . . . ?
Cu1B P2B C29B C28B 119.6(4) . . . . ?
C31B P3B C36B C37B 117.0(8) . . . . ?
C39B P3B C36B C37B 10.2(9) . . . . ?
Cu2B P3B C36B C37B -117.5(7) . . . . ?
P3B C36B C37B C38B -35.7(10) . . . . ?
C36B C37B C38B C39B 50.6(11) . . . . ?
C37B C38B C39B P3B -41.8(10) . . . . ?
C31B P3B C39B C38B -85.1(8) . . . . ?
C36B P3B C39B C38B 17.8(9) . . . . ?
Cu2B P3B C39B C38B 139.8(6) . . . . ?
C39" P3B C36" C37" -14(4) . . . . ?
C31B P3B C36" C37" 87(3) . . . . ?
Cu2B P3B C36" C37" -141(3) . . . . ?
P3B C36" C37" C38" 39(4) . . . . ?
C36" C37" C38" C39" -53(3) . . . . ?
C37" C38" C39" P3B 41(4) . . . . ?
C31B P3B C39" C38" -119(3) . . . . ?
C36" P3B C39" C38" -15(4) . . . . ?
Cu2B P3B C39" C38" 114(3) . . . . ?
C35B N3B C31B C32B 2.0(9) . . . . ?
Cu1B N3B C31B C32B -164.9(5) . . . . ?
C35B N3B C31B P3B -174.1(4) . . . . ?
Cu1B N3B C31B P3B 19.0(6) . . . . ?
C39" P3B C31B C32B 15.8(13) . . . . ?
C39B P3B C31B C32B 5.7(7) . . . . ?
C36" P3B C31B C32B -81.5(11) . . . . ?
C36B P3B C31B C32B -91.5(6) . . . . ?
Cu2B P3B C31B C32B 143.9(5) . . . . ?
C39" P3B C31B N3B -168.3(12) . . . . ?
C39B P3B C31B N3B -178.4(5) . . . . ?
C36" P3B C31B N3B 94.5(11) . . . . ?
C36B P3B C31B N3B 84.5(5) . . . . ?
Cu2B P3B C31B N3B -40.2(5) . . . . ?
N3B C31B C32B C33B -0.9(9) . . . . ?
P3B C31B C32B C33B 174.7(5) . . . . ?
C31B C32B C33B C34B -1.5(9) . . . . ?
C31B C32B C33B C30B -178.9(6) . . . . ?
C32B C33B C34B C35B 2.7(9) . . . . ?
C30B C33B C34B C35B -179.9(6) . . . . ?
C31B N3B C35B C34B -0.8(9) . . . . ?
Cu1B N3B C35B C34B 165.5(5) . . . . ?
C33B C34B C35B N3B -1.6(10) . . . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.131

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3hh_cl_x2329fin
_database_code_depnum_ccdc_archive 'CCDC 2003271'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_3hh_cl_x2329fin     
;
PROBLEM: Short Inter D-H..H-D       H1O1     ..H1O1     .       0.62 Ang.
RESPONSE: Hydrogen disorder of the "water chloride cube" on a special position (Wyckoff letter d). Impossible to model within a reasonable accuracy.
;
# Added during the CSD deposition process: Thursday 30 July 2020 07:40 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C27 H36 BR0.18 Cl0.82 Cu2 N3 P3 1+,CL 1-,3(H2 O)'
_chemical_formula_sum            'C27 H42 Br0.18 Cl1.82 Cu2 N3 O3 P3'
_chemical_formula_weight         755.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   14.2957(2)
_cell_length_b                   14.2957(2)
_cell_length_c                   17.8833(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3165.11(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10945
_cell_measurement_theta_min      2.7820
_cell_measurement_theta_max      31.0840

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1557
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.910
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            41937
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         32.560
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3716
_reflns_number_gt                2630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
The complex was synthesized from CuCl (> 99 purity) without bromo
containing solvents or reagents. However, assuming a Cl(1) / Br(1)
disorder (ratio 0.819(4):0.181(4)), the final structure parameters
could be improved.

The PC₄H₈-ring is disordered with a ratio of 0.77(1):0.23(1).
Water molecules (O2) and the chloride anions (Cl2) are disordered
within the [(H₂O)₆Cl₂]-cube. Hydrogen atoms of this
water-chloride-cube are only calculated for illustration and are
disordered as well, e. g. the hydrogen atom H1O1 of O1 can only
once interact with an adjacent O1' atom.
This hydrogen disorder was disregarded.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+3.8825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3716
_refine_ls_number_parameters     136
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.333333 0.666667 0.40603(3) 0.03312(14) Uani 1 3 d S T P A .
Cu2 Cu 0.333333 0.666667 0.25334(3) 0.03178(14) Uani 1 3 d S T P A .
Cl1 Cl 0.333333 0.666667 0.53785(4) 0.0361(3) Uani 0.819(4) 3 d S T P A 1
Br1 Br 0.333333 0.666667 0.53785(4) 0.0361(3) Uani 0.181(4) 3 d S T P A 2
Cl2 Cl 0.0220(3) -0.1456(3) -0.0502(2) 0.0770(8) Uiso 0.3333 1 d . . P B 1
P1 P 0.32121(5) 0.50808(5) 0.37697(3) 0.03112(15) Uani 1 1 d D . . . .
O1 O 0.000000 0.000000 0.17796(12) 0.0144(4) Uani 1 3 d S T P C 1
H1O1 H 0.000000 0.000000 0.232763 0.017 Uiso 1 3 d R U P C 1
H2O1 H -0.034528 0.040035 0.159698 0.022 Uiso 0.3333 1 d R U P C 1
O2 O -0.1000(3) -0.1451(3) 0.0752(2) 0.0586(9) Uiso 0.6667 1 d . . P D 1
H1O2 H -0.057450 -0.089384 0.111516 0.070 Uiso 0.6667 1 d R U P D 1
H2O2 H -0.053099 -0.140539 0.034531 0.070 Uiso 0.6667 1 d R U P D 1
N1 N 0.24530(16) 0.50601(17) 0.24025(10) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.24041(19) 0.4380(2) 0.29464(12) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.1810(2) 0.3267(2) 0.28592(14) 0.0351(5) Uani 1 1 d . . . . .
H2 H 0.178514 0.280454 0.324927 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1252(2) 0.2837(2) 0.21985(15) 0.0394(6) Uani 1 1 d . . . . .
H3 H 0.084764 0.207703 0.212676 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1295(2) 0.3531(2) 0.16474(14) 0.0394(6) Uani 1 1 d . . . . .
H4 H 0.090912 0.325639 0.119291 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1905(2) 0.4629(2) 0.17642(13) 0.0352(5) Uani 1 1 d . . . . .
H5 H 0.194121 0.510260 0.137793 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2787(7) 0.4036(8) 0.4494(5) 0.0387(11) Uani 0.777(8) 1 d D . P E 1
H6A H 0.283567 0.435597 0.499325 0.046 Uiso 0.777(8) 1 calc R U P E 1
H6B H 0.202923 0.346470 0.440804 0.046 Uiso 0.777(8) 1 calc R U P E 1
C7 C 0.3536(4) 0.3553(4) 0.4456(3) 0.0574(13) Uani 0.777(8) 1 d D . P E 1
H7A H 0.398644 0.374653 0.491308 0.069 Uiso 0.777(8) 1 calc R U P E 1
H7B H 0.309953 0.275559 0.442668 0.069 Uiso 0.777(8) 1 calc R U P E 1
C8 C 0.4251(3) 0.3989(3) 0.3775(3) 0.0517(13) Uani 0.777(8) 1 d D . P E 1
H8A H 0.388910 0.350708 0.334397 0.062 Uiso 0.777(8) 1 calc R U P E 1
H8B H 0.493710 0.399670 0.386818 0.062 Uiso 0.777(8) 1 calc R U P E 1
C9 C 0.4493(3) 0.5124(4) 0.3585(3) 0.0353(9) Uani 0.777(8) 1 d D . P E 1
H9A H 0.470694 0.529733 0.305458 0.042 Uiso 0.777(8) 1 calc R U P E 1
H9B H 0.507682 0.566549 0.390649 0.042 Uiso 0.777(8) 1 calc R U P E 1
C6' C 0.263(2) 0.409(3) 0.4537(19) 0.0387(11) Uani 0.223(8) 1 d D . P E 2
H6F1 H 0.245844 0.440199 0.497534 0.046 Uiso 0.223(8) 1 calc R U P E 2
H6F2 H 0.196071 0.343197 0.437353 0.046 Uiso 0.223(8) 1 calc R U P E 2
C7' C 0.3500(11) 0.3842(14) 0.4714(9) 0.048(4) Uiso 0.223(8) 1 d D . P E 2
H7F1 H 0.374569 0.411375 0.522763 0.058 Uiso 0.223(8) 1 calc R U P E 2
H7F2 H 0.314798 0.304512 0.474207 0.058 Uiso 0.223(8) 1 calc R U P E 2
C8' C 0.4473(10) 0.4201(11) 0.4270(7) 0.042(3) Uiso 0.223(8) 1 d D . P E 2
H8F1 H 0.453530 0.357602 0.409641 0.051 Uiso 0.223(8) 1 calc R U P E 2
H8F2 H 0.512463 0.468627 0.456473 0.051 Uiso 0.223(8) 1 calc R U P E 2
C9' C 0.4345(13) 0.4793(14) 0.3616(10) 0.0353(9) Uani 0.223(8) 1 d D . P E 2
H9F1 H 0.420014 0.435292 0.315817 0.042 Uiso 0.223(8) 1 calc R U P E 2
H9F2 H 0.502762 0.548271 0.354018 0.042 Uiso 0.223(8) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2465(7) . ?
Cu1 P1 2.2466(7) 3_565 ?
Cu1 P1 2.2466(7) 2_665 ?
Cu1 Cl1 2.3573(9) . ?
Cu1 Br1 2.3573(9) . ?
Cu1 Cu2 2.7305(7) . ?
Cu2 N1 2.006(2) 3_565 ?
Cu2 N1 2.006(2) . ?
Cu2 N1 2.006(2) 2_665 ?
Cl2 O2 0.720(4) 9 ?
P1 C1 1.830(2) . ?
P1 C9 1.831(4) . ?
P1 C6 1.835(5) . ?
P1 C6' 1.846(15) . ?
P1 C9' 1.880(13) . ?
N1 C5 1.347(3) . ?
N1 C1 1.352(3) . ?
C1 C2 1.387(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.379(4) . ?
C6 C7 1.539(6) . ?
C7 C8 1.510(6) . ?
C8 C9 1.518(5) . ?
C6' C7' 1.491(15) . ?
C7' C8' 1.455(13) . ?
C8' C9' 1.508(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P1 114.817(13) . 3_565 ?
P1 Cu1 P1 114.819(13) . 2_665 ?
P1 Cu1 P1 114.818(13) 3_565 2_665 ?
P1 Cu1 Cl1 103.375(18) . . ?
P1 Cu1 Cl1 103.375(18) 3_565 . ?
P1 Cu1 Cl1 103.375(18) 2_665 . ?
P1 Cu1 Br1 103.375(18) . . ?
P1 Cu1 Br1 103.375(18) 3_565 . ?
P1 Cu1 Br1 103.375(18) 2_665 . ?
P1 Cu1 Cu2 76.625(18) . . ?
P1 Cu1 Cu2 76.625(18) 3_565 . ?
P1 Cu1 Cu2 76.625(18) 2_665 . ?
Cl1 Cu1 Cu2 180.0 . . ?
Br1 Cu1 Cu2 180.0 . . ?
N1 Cu2 N1 118.66(2) 3_565 . ?
N1 Cu2 N1 118.66(2) 3_565 2_665 ?
N1 Cu2 N1 118.66(2) . 2_665 ?
N1 Cu2 Cu1 96.70(5) 3_565 . ?
N1 Cu2 Cu1 96.70(5) . . ?
N1 Cu2 Cu1 96.70(5) 2_665 . ?
C1 P1 C9 102.72(17) . . ?
C1 P1 C6 105.1(4) . . ?
C9 P1 C6 94.2(2) . . ?
C1 P1 C6' 105.0(15) . . ?
C1 P1 C9' 98.0(6) . . ?
C6' P1 C9' 92.8(8) . . ?
C1 P1 Cu1 116.60(8) . . ?
C9 P1 Cu1 115.89(14) . . ?
C6 P1 Cu1 119.0(3) . . ?
C6' P1 Cu1 112.3(13) . . ?
C9' P1 Cu1 127.9(6) . . ?
C5 N1 C1 118.2(2) . . ?
C5 N1 Cu2 120.73(17) . . ?
C1 N1 Cu2 121.11(16) . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 P1 113.17(18) . . ?
C2 C1 P1 125.13(18) . . ?
C3 C2 C1 119.5(2) . . ?
C4 C3 C2 118.8(3) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C4 122.8(2) . . ?
C7 C6 P1 108.3(3) . . ?
C8 C7 C6 109.2(3) . . ?
C7 C8 C9 111.6(4) . . ?
C8 C9 P1 103.5(3) . . ?
C7' C6' P1 103.2(13) . . ?
C8' C7' C6' 124.5(14) . . ?
C7' C8' C9' 104.9(12) . . ?
C8' C9' P1 111.7(10) . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4HT_Br_x2331fin
_database_code_depnum_ccdc_archive 'CCDC 2003272'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Br Cu2 N3 P3 1+, 2(C2 H6 O), Br 1-'
_chemical_formula_sum            'C31 H48 Br2 Cu2 N3 O2 P3'
_chemical_formula_weight         874.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2270(5)
_cell_length_b                   14.0796(6)
_cell_length_c                   14.6601(5)
_cell_angle_alpha                84.174(3)
_cell_angle_beta                 78.867(4)
_cell_angle_gamma                76.930(4)
_cell_volume                     1816.94(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8899
_cell_measurement_theta_min      2.3090
_cell_measurement_theta_max      30.9320

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.533
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            27187
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_max         32.635
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11896
_reflns_number_gt                8552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 The two solvent molecules and the PC₄H₈-ring of one ligand were
 found to be disordered with a ratio of:
 PC₄H₈-ring: 0.633(7):0.367(7),
 EtOH (O1): 0.616(7):0.384(7) and
 EtOH (O2): 0.58(1):0.42(1).
 The crystal tend to crack at temperatures below 170K.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.1150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11896
_refine_ls_number_parameters     427
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.00783(3) 0.24308(2) 0.65370(2) 0.02885(7) Uani 1 1 d . . . . .
Br2 Br 0.94079(4) 0.25064(3) 0.19427(3) 0.04517(10) Uani 1 1 d . . . . .
Cu1 Cu 0.27346(4) 0.23466(2) 0.63633(2) 0.02150(8) Uani 1 1 d . . . . .
Cu2 Cu 0.55269(4) 0.24141(2) 0.66345(2) 0.02233(8) Uani 1 1 d . . . . .
P1 P 0.30216(8) 0.13406(5) 0.76281(5) 0.02110(14) Uani 1 1 d . . . . .
P2 P 0.2701(5) 0.3966(4) 0.6363(3) 0.0235(5) Uani 0.633(7) 1 d D U P A 1
P2' P 0.2508(9) 0.3955(7) 0.6579(5) 0.0235(5) Uani 0.367(7) 1 d D U P A 2
P3 P 0.62718(8) 0.17796(5) 0.52710(5) 0.01953(13) Uani 1 1 d . . . . .
N1 N 0.5961(3) 0.12340(17) 0.75726(16) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.5225(3) 0.37401(17) 0.70831(17) 0.0256(5) Uani 1 1 d . . . . .
N3 N 0.3425(3) 0.21076(16) 0.49414(16) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.4887(3) 0.0703(2) 0.78719(18) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.5224(3) -0.0220(2) 0.8306(2) 0.0289(6) Uani 1 1 d . . . . .
H12 H 0.445208 -0.057731 0.852026 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6696(4) -0.0617(2) 0.8425(2) 0.0322(7) Uani 1 1 d . . . . .
H13 H 0.694995 -0.125384 0.871282 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7786(4) -0.0078(2) 0.8123(2) 0.0317(7) Uani 1 1 d . . . . .
H14 H 0.880381 -0.033580 0.819558 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7373(3) 0.0841(2) 0.7712(2) 0.0296(6) Uani 1 1 d . . . . .
H15 H 0.812544 0.121731 0.751777 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1829(3) 0.0430(2) 0.7945(2) 0.0282(6) Uani 1 1 d . . . . .
H16A H 0.112460 0.049467 0.750081 0.034 Uiso 1 1 calc R U . . .
H16B H 0.246536 -0.023853 0.792969 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0949(5) 0.0618(4) 0.8925(3) 0.0558(11) Uani 1 1 d . . . . .
H17A H -0.009348 0.098020 0.889044 0.067 Uiso 1 1 calc R U . . .
H17B H 0.089024 -0.001281 0.928090 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1707(5) 0.1196(3) 0.9413(2) 0.0530(10) Uani 1 1 d . . . . .
H18A H 0.258130 0.076547 0.964714 0.064 Uiso 1 1 calc R U . . .
H18B H 0.099139 0.150466 0.994779 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2237(4) 0.1981(2) 0.8704(2) 0.0354(7) Uani 1 1 d . . . . .
H19A H 0.301734 0.224399 0.891445 0.043 Uiso 1 1 calc R U . . .
H19B H 0.137907 0.252640 0.860964 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3910(3) 0.4391(2) 0.7035(2) 0.0274(6) Uani 1 1 d . . . . .
C22 C 0.3627(4) 0.5303(2) 0.7389(2) 0.0379(7) Uani 1 1 d . . . . .
H22 H 0.269263 0.574865 0.736118 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4722(5) 0.5557(3) 0.7783(3) 0.0464(9) Uani 1 1 d . . . . .
H23 H 0.453884 0.617626 0.803800 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6071(5) 0.4911(3) 0.7804(3) 0.0449(9) Uani 1 1 d . . . . .
H24 H 0.684652 0.508133 0.805590 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6282(4) 0.4005(2) 0.7451(2) 0.0346(7) Uani 1 1 d . . . . .
H25 H 0.721435 0.355360 0.746978 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4875(3) 0.20200(19) 0.44970(19) 0.0221(5) Uani 1 1 d . . . . .
C32 C 0.5237(3) 0.2091(2) 0.3535(2) 0.0287(6) Uani 1 1 d . . . . .
H32 H 0.625925 0.204726 0.323886 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4103(4) 0.2226(2) 0.3003(2) 0.0317(7) Uani 1 1 d . . . . .
H33 H 0.433405 0.228198 0.234259 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2640(4) 0.2278(2) 0.3456(2) 0.0311(6) Uani 1 1 d . . . . .
H34 H 0.184274 0.235376 0.311304 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2344(3) 0.2219(2) 0.4420(2) 0.0276(6) Uani 1 1 d . . . . .
H35 H 0.132849 0.225808 0.472762 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8068(3) 0.1879(2) 0.4507(2) 0.0291(6) Uani 1 1 d . . . . .
H36A H 0.787954 0.235174 0.397369 0.035 Uiso 1 1 calc R U . . .
H36B H 0.872644 0.211130 0.485588 0.035 Uiso 1 1 calc R U . . .
C37 C 0.8835(4) 0.0869(3) 0.4160(3) 0.0444(9) Uani 1 1 d . . . . .
H37A H 0.917089 0.092297 0.347671 0.053 Uiso 1 1 calc R U . . .
H37B H 0.973732 0.060436 0.445165 0.053 Uiso 1 1 calc R U . . .
C38 C 0.7744(4) 0.0174(2) 0.4399(2) 0.0356(7) Uani 1 1 d . . . . .
H38A H 0.710494 0.024677 0.391531 0.043 Uiso 1 1 calc R U . . .
H38B H 0.831246 -0.051143 0.443373 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6766(3) 0.0437(2) 0.5338(2) 0.0259(6) Uani 1 1 d . . . . .
H39A H 0.733400 0.018666 0.585143 0.031 Uiso 1 1 calc R U . . .
H39B H 0.584644 0.016192 0.544006 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3168(7) 0.4554(4) 0.5198(4) 0.0300(12) Uani 0.633(7) 1 d D U P A 1
H26A H 0.427645 0.447089 0.500510 0.036 Uiso 0.633(7) 1 calc R U P A 1
H26B H 0.276825 0.426963 0.473286 0.036 Uiso 0.633(7) 1 calc R U P A 1
C27 C 0.2421(7) 0.5626(4) 0.5288(4) 0.0385(14) Uani 0.633(7) 1 d D U P A 1
H27A H 0.229911 0.594944 0.466693 0.046 Uiso 0.633(7) 1 calc R U P A 1
H27B H 0.304996 0.596125 0.556662 0.046 Uiso 0.633(7) 1 calc R U P A 1
C28 C 0.0839(16) 0.5678(9) 0.5929(10) 0.041(3) Uani 0.633(7) 1 d D U P A 1
H28A H 0.054791 0.629355 0.625414 0.050 Uiso 0.633(7) 1 calc R U P A 1
H28B H 0.007096 0.568006 0.554070 0.050 Uiso 0.633(7) 1 calc R U P A 1
C29 C 0.0870(6) 0.4830(4) 0.6630(5) 0.0369(14) Uani 0.633(7) 1 d D U P A 1
H29A H 0.003515 0.450267 0.660837 0.044 Uiso 0.633(7) 1 calc R U P A 1
H29B H 0.073656 0.505903 0.726333 0.044 Uiso 0.633(7) 1 calc R U P A 1
C26' C 0.2366(14) 0.4769(7) 0.5519(7) 0.040(2) Uani 0.367(7) 1 d D U P A 2
H26C H 0.330691 0.501572 0.531297 0.048 Uiso 0.367(7) 1 calc R U P A 2
H26D H 0.221822 0.440700 0.501058 0.048 Uiso 0.367(7) 1 calc R U P A 2
C27' C 0.102(3) 0.5625(15) 0.5743(18) 0.043(5) Uani 0.367(7) 1 d D U P A 2
H27C H 0.057382 0.587656 0.517955 0.051 Uiso 0.367(7) 1 calc R U P A 2
H27D H 0.133091 0.616300 0.598589 0.051 Uiso 0.367(7) 1 calc R U P A 2
C28' C -0.0165(12) 0.5193(7) 0.6508(8) 0.053(3) Uani 0.367(7) 1 d D U P A 2
H28C H -0.094203 0.572986 0.680801 0.063 Uiso 0.367(7) 1 calc R U P A 2
H28D H -0.067443 0.478561 0.621780 0.063 Uiso 0.367(7) 1 calc R U P A 2
C29' C 0.0685(9) 0.4579(6) 0.7227(7) 0.034(2) Uani 0.367(7) 1 d D U P A 2
H29C H 0.011026 0.409620 0.756351 0.041 Uiso 0.367(7) 1 calc R U P A 2
H29D H 0.084607 0.499806 0.768506 0.041 Uiso 0.367(7) 1 calc R U P A 2
O1 O 0.6595(7) 0.2113(4) 0.1133(3) 0.0525(10) Uiso 0.616(7) 1 d D . P B 1
H1O1 H 0.732550 0.216796 0.137374 0.079 Uiso 0.616(7) 1 calc R U P B 1
C90 C 0.6814(7) 0.2462(6) 0.0185(3) 0.0578(16) Uiso 0.616(7) 1 d D . P B 1
H90A H 0.783665 0.215449 -0.013206 0.069 Uiso 0.616(7) 1 calc R U P B 1
H90B H 0.673244 0.317828 0.014301 0.069 Uiso 0.616(7) 1 calc R U P B 1
C91 C 0.5620(10) 0.2218(7) -0.0292(5) 0.091(3) Uiso 0.616(7) 1 d D . P B 1
H91A H 0.580222 0.150911 -0.033393 0.136 Uiso 0.616(7) 1 calc R U P B 1
H91B H 0.567919 0.253826 -0.091993 0.136 Uiso 0.616(7) 1 calc R U P B 1
H91C H 0.461329 0.244969 0.007125 0.136 Uiso 0.616(7) 1 calc R U P B 1
O1' O 0.6867(12) 0.1912(7) 0.1024(5) 0.0525(10) Uiso 0.384(7) 1 d D . P B 2
H1O' H 0.772498 0.163011 0.113494 0.079 Uiso 0.384(7) 1 calc R U P B 2
C90' C 0.6879(13) 0.1957(7) 0.0051(5) 0.0578(16) Uiso 0.384(7) 1 d D . P B 2
H90C H 0.582984 0.208268 -0.006835 0.069 Uiso 0.384(7) 1 calc R U P B 2
H90D H 0.742879 0.132451 -0.020501 0.069 Uiso 0.384(7) 1 calc R U P B 2
C91' C 0.7651(15) 0.2774(8) -0.0429(6) 0.074(4) Uiso 0.384(7) 1 d D . P B 2
H91D H 0.691817 0.339909 -0.038958 0.111 Uiso 0.384(7) 1 calc R U P B 2
H91E H 0.804061 0.264162 -0.108435 0.111 Uiso 0.384(7) 1 calc R U P B 2
H91F H 0.848891 0.280634 -0.011962 0.111 Uiso 0.384(7) 1 calc R U P B 2
O2 O 1.2350(11) 0.3485(7) 0.1152(6) 0.110(3) Uiso 0.580(13) 1 d D . P C 1
H2O2 H 1.164267 0.334756 0.156152 0.166 Uiso 0.580(13) 1 calc R U P C 1
C92 C 1.1746(10) 0.4197(13) 0.0490(11) 0.183(5) Uiso 0.580(13) 1 d D . P C 1
H92A H 1.113289 0.478102 0.080960 0.219 Uiso 0.580(13) 1 calc R U P C 1
H92B H 1.108216 0.392984 0.017450 0.219 Uiso 0.580(13) 1 calc R U P C 1
C93 C 1.3040(14) 0.4482(9) -0.0228(7) 0.114(5) Uiso 0.580(13) 1 d D . P C 1
H93A H 1.332899 0.504377 -0.002278 0.171 Uiso 0.580(13) 1 calc R U P C 1
H93B H 1.271124 0.465535 -0.083096 0.171 Uiso 0.580(13) 1 calc R U P C 1
H93C H 1.391019 0.393026 -0.028908 0.171 Uiso 0.580(13) 1 calc R U P C 1
O2' O 1.1808(10) 0.3909(7) 0.1353(5) 0.064(3) Uiso 0.420(13) 1 d D . P C 2
H2O' H 1.199259 0.331602 0.153588 0.096 Uiso 0.420(13) 1 calc R U P C 2
C92' C 1.209(3) 0.3994(12) 0.0364(5) 0.183(5) Uiso 0.420(13) 1 d D . P C 2
H92C H 1.152563 0.358523 0.011927 0.219 Uiso 0.420(13) 1 calc R U P C 2
H92D H 1.318075 0.376116 0.012856 0.219 Uiso 0.420(13) 1 calc R U P C 2
C93' C 1.159(4) 0.5063(14) 0.0030(12) 0.255(19) Uiso 0.420(13) 1 d D . P C 2
H93D H 1.122039 0.509400 -0.055833 0.382 Uiso 0.420(13) 1 calc R U P C 2
H93E H 1.244969 0.538425 -0.006570 0.382 Uiso 0.420(13) 1 calc R U P C 2
H93F H 1.077904 0.539535 0.049921 0.382 Uiso 0.420(13) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.5351(4) . ?
Cu1 N3 2.097(2) . ?
Cu1 P1 2.2362(7) . ?
Cu1 P2 2.273(5) . ?
Cu1 P2' 2.275(10) . ?
Cu1 Cu2 2.7054(5) . ?
Cu2 N2 1.985(2) . ?
Cu2 N1 2.064(2) . ?
Cu2 P3 2.1955(8) . ?
P1 C11 1.835(3) . ?
P1 C19 1.838(3) . ?
P1 C16 1.841(3) . ?
P2 C26 1.838(6) . ?
P2 C29 1.843(6) . ?
P2 C21 1.849(6) . ?
P2' C21 1.809(11) . ?
P2' C29' 1.841(10) . ?
P2' C26' 1.843(10) . ?
P3 C31 1.831(3) . ?
P3 C36 1.838(3) . ?
P3 C39 1.839(3) . ?
N1 C15 1.341(4) . ?
N1 C11 1.354(3) . ?
N2 C25 1.338(4) . ?
N2 C21 1.354(4) . ?
N3 C35 1.343(3) . ?
N3 C31 1.354(4) . ?
C11 C12 1.385(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.524(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.494(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.535(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.385(4) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C32 1.383(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.529(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C26 C27 1.519(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.567(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.493(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C26' C27' 1.535(18) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.58(2) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' C29' 1.517(12) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
O1 C90 1.4194(10) . ?
O1 H1O1 0.8400 . ?
C90 C91 1.5298(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O1' C90' 1.4198(10) . ?
O1' H1O' 0.8400 . ?
C90' C91' 1.5298(10) . ?
C90' H90C 0.9900 . ?
C90' H90D 0.9900 . ?
C91' H91D 0.9800 . ?
C91' H91E 0.9800 . ?
C91' H91F 0.9800 . ?
O2 C92 1.4203(10) . ?
O2 H2O2 0.8400 . ?
C92 C93 1.5304(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O2' C92' 1.4200(10) . ?
O2' H2O' 0.8400 . ?
C92' C93' 1.5302(10) . ?
C92' H92C 0.9900 . ?
C92' H92D 0.9900 . ?
C93' H93D 0.9800 . ?
C93' H93E 0.9800 . ?
C93' H93F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 P1 131.16(6) . . ?
N3 Cu1 P2 101.19(12) . . ?
P1 Cu1 P2 121.74(12) . . ?
N3 Cu1 P2' 109.32(17) . . ?
P1 Cu1 P2' 115.03(19) . . ?
N3 Cu1 Br1 100.49(6) . . ?
P1 Cu1 Br1 94.81(2) . . ?
P2 Cu1 Br1 99.29(12) . . ?
P2' Cu1 Br1 95.5(2) . . ?
N3 Cu1 Cu2 94.28(6) . . ?
P1 Cu1 Cu2 76.93(2) . . ?
P2 Cu1 Cu2 75.37(12) . . ?
P2' Cu1 Cu2 77.3(2) . . ?
Br1 Cu1 Cu2 165.056(18) . . ?
N2 Cu2 N1 117.77(10) . . ?
N2 Cu2 P3 134.82(8) . . ?
N1 Cu2 P3 103.89(7) . . ?
N2 Cu2 Cu1 102.80(7) . . ?
N1 Cu2 Cu1 101.60(6) . . ?
P3 Cu2 Cu1 84.09(2) . . ?
C11 P1 C19 100.78(14) . . ?
C11 P1 C16 104.80(13) . . ?
C19 P1 C16 93.46(15) . . ?
C11 P1 Cu1 122.39(9) . . ?
C19 P1 Cu1 111.48(11) . . ?
C16 P1 Cu1 118.81(9) . . ?
C26 P2 C29 93.0(3) . . ?
C26 P2 C21 102.7(3) . . ?
C29 P2 C21 103.3(3) . . ?
C26 P2 Cu1 114.1(3) . . ?
C29 P2 Cu1 119.1(3) . . ?
C21 P2 Cu1 120.3(2) . . ?
C21 P2' C29' 104.6(5) . . ?
C21 P2' C26' 100.6(5) . . ?
C29' P2' C26' 94.4(6) . . ?
C21 P2' Cu1 122.1(4) . . ?
C29' P2' Cu1 116.1(5) . . ?
C26' P2' Cu1 114.6(5) . . ?
C31 P3 C36 105.03(13) . . ?
C31 P3 C39 101.24(13) . . ?
C36 P3 C39 92.78(14) . . ?
C31 P3 Cu2 116.18(10) . . ?
C36 P3 Cu2 123.44(10) . . ?
C39 P3 Cu2 113.84(10) . . ?
C15 N1 C11 118.0(2) . . ?
C15 N1 Cu2 121.16(19) . . ?
C11 N1 Cu2 118.75(17) . . ?
C25 N2 C21 118.8(3) . . ?
C25 N2 Cu2 121.5(2) . . ?
C21 N2 Cu2 119.66(19) . . ?
C35 N3 C31 118.0(2) . . ?
C35 N3 Cu1 117.6(2) . . ?
C31 N3 Cu1 123.37(17) . . ?
N1 C11 C12 121.5(3) . . ?
N1 C11 P1 112.68(19) . . ?
C12 C11 P1 125.8(2) . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N1 C15 C14 123.3(3) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 P1 107.4(2) . . ?
C17 C16 H16A 110.2 . . ?
P1 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
P1 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C18 C17 C16 110.2(3) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 107.4(3) . . ?
C17 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 P1 104.4(2) . . ?
C18 C19 H19A 110.9 . . ?
P1 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
P1 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
N2 C21 C22 121.2(3) . . ?
N2 C21 P2' 115.9(3) . . ?
C22 C21 P2' 122.7(4) . . ?
N2 C21 P2 112.7(2) . . ?
C22 C21 P2 125.8(3) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N2 C25 C24 122.5(3) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N3 C31 C32 121.5(2) . . ?
N3 C31 P3 114.5(2) . . ?
C32 C31 P3 124.0(2) . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 119.1(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 123.1(3) . . ?
N3 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C37 C36 P3 108.1(2) . . ?
C37 C36 H36A 110.1 . . ?
P3 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
P3 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C38 C37 C36 110.4(3) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 107.3(3) . . ?
C39 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 P3 104.66(19) . . ?
C38 C39 H39A 110.8 . . ?
P3 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
P3 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C27 C26 P2 105.2(4) . . ?
C27 C26 H26A 110.7 . . ?
P2 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
P2 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 C28 107.4(6) . . ?
C26 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C29 C28 C27 111.1(7) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 P2 108.8(6) . . ?
C28 C29 H29A 109.9 . . ?
P2 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
P2 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C27' C26' P2' 108.3(11) . . ?
C27' C26' H26C 110.0 . . ?
P2' C26' H26C 110.0 . . ?
C27' C26' H26D 110.0 . . ?
P2' C26' H26D 110.0 . . ?
H26C C26' H26D 108.4 . . ?
C26' C27' C28' 105.4(13) . . ?
C26' C27' H27C 110.7 . . ?
C28' C27' H27C 110.7 . . ?
C26' C27' H27D 110.7 . . ?
C28' C27' H27D 110.7 . . ?
H27C C27' H27D 108.8 . . ?
C29' C28' C27' 108.1(12) . . ?
C29' C28' H28C 110.1 . . ?
C27' C28' H28C 110.1 . . ?
C29' C28' H28D 110.1 . . ?
C27' C28' H28D 110.1 . . ?
H28C C28' H28D 108.4 . . ?
C28' C29' P2' 106.2(7) . . ?
C28' C29' H29C 110.5 . . ?
P2' C29' H29C 110.5 . . ?
C28' C29' H29D 110.5 . . ?
P2' C29' H29D 110.5 . . ?
H29C C29' H29D 108.7 . . ?
C90 O1 H1O1 109.5 . . ?
O1 C90 C91 109.47(10) . . ?
O1 C90 H90A 109.8 . . ?
C91 C90 H90A 109.8 . . ?
O1 C90 H90B 109.8 . . ?
C91 C90 H90B 109.8 . . ?
H90A C90 H90B 108.2 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90' O1' H1O' 109.5 . . ?
O1' C90' C91' 109.55(10) . . ?
O1' C90' H90C 109.8 . . ?
C91' C90' H90C 109.8 . . ?
O1' C90' H90D 109.8 . . ?
C91' C90' H90D 109.8 . . ?
H90C C90' H90D 108.2 . . ?
C90' C91' H91D 109.5 . . ?
C90' C91' H91E 109.5 . . ?
H91D C91' H91E 109.5 . . ?
C90' C91' H91F 109.5 . . ?
H91D C91' H91F 109.5 . . ?
H91E C91' H91F 109.5 . . ?
C92 O2 H2O2 109.5 . . ?
O2 C92 C93 109.37(10) . . ?
O2 C92 H92A 109.8 . . ?
C93 C92 H92A 109.8 . . ?
O2 C92 H92B 109.8 . . ?
C93 C92 H92B 109.8 . . ?
H92A C92 H92B 108.2 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92' O2' H2O' 109.5 . . ?
O2' C92' C93' 109.47(10) . . ?
O2' C92' H92C 109.8 . . ?
C93' C92' H92C 109.8 . . ?
O2' C92' H92D 109.8 . . ?
C93' C92' H92D 109.8 . . ?
H92C C92' H92D 108.2 . . ?
C92' C93' H93D 109.5 . . ?
C92' C93' H93E 109.5 . . ?
H93D C93' H93E 109.5 . . ?
C92' C93' H93F 109.5 . . ?
H93D C93' H93F 109.5 . . ?
H93E C93' H93F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1O1 Br2 0.84 2.39 3.229(6) 173.0 . yes
O2 H2O2 Br2 0.84 2.55 3.281(8) 146.4 . yes

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.104

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aliya30b_sq
_database_code_depnum_ccdc_archive 'CCDC 2000253'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H36 Br Cu2 N3 P3 1+, Br 1-'
_chemical_formula_sum            'C27 H36 Br2 Cu2 N3 P3'
# SQUEEZED solvent info is not included in the formula and  
# related items such as molecular weight and calculated density.
_exptl_crystal_recrystallization_method 
'slow evaporation of an ethanol solution at r.t.'
_chemical_melting_point          399

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         782.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yn'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   25.0528(18)
_cell_length_b                   13.4498(10)
_cell_length_c                   18.7389(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.492(3)
_cell_angle_gamma                90
_cell_volume                     6294.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.74
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    4.065
_shelx_estimated_absorpt_T_min   0.220
_shelx_estimated_absorpt_T_max   0.430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0882
_exptl_absorpt_correction_T_max  0.1752
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46204
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6020
_reflns_number_gt                4698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;The unit cell contains highly disordered solvent molecules
of ethanol, which were treated as a diffuse contribution
to the overall scattering without specific atom positions
by PLATON/SQUEEZE-130819 (Spek, 2015).

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+57.5957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6020
_refine_ls_number_parameters     412
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.65866(3) 0.49766(4) 0.52605(3) 0.03063(19) Uani 1 1 d . . . . .
Br2 Br 0.54207(3) -0.00850(4) 0.38064(3) 0.03148(19) Uani 1 1 d . . . . .
Cu1 Cu 0.65754(3) 0.49941(5) 0.39408(4) 0.0269(2) Uani 1 1 d . . . . .
Cu2 Cu 0.65644(3) 0.49747(4) 0.25098(4) 0.02113(19) Uani 1 1 d . . . . .
N1 N 0.61313(17) 0.3735(3) 0.2306(2) 0.0189(9) Uani 1 1 d . . . . .
C11 C 0.6091(2) 0.3049(4) 0.2820(3) 0.0191(11) Uani 1 1 d . . . . .
C12 C 0.5812(2) 0.2171(4) 0.2687(3) 0.0243(12) Uani 1 1 d . . . . .
H12 H 0.578927 0.169246 0.305649 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5565(2) 0.1994(4) 0.2010(3) 0.0276(13) Uani 1 1 d . . . . .
H13 H 0.537052 0.139812 0.190980 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5609(2) 0.2699(5) 0.1489(3) 0.0314(13) Uani 1 1 d . . . . .
H14 H 0.544499 0.259459 0.102088 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5890(2) 0.3554(4) 0.1649(3) 0.0235(12) Uani 1 1 d . . . . .
H15 H 0.591664 0.403829 0.128415 0.028 Uiso 1 1 calc R U . . .
P1 P 0.64488(6) 0.33766(11) 0.36780(7) 0.0252(3) Uani 1 1 d . . . . .
C16 C 0.6146(3) 0.2622(5) 0.4363(3) 0.0326(13) Uani 1 1 d D U . . .
H16A H 0.612124 0.301103 0.480802 0.039 Uiso 0.530(14) 1 calc R U P A 1
H16B H 0.578237 0.240103 0.418776 0.039 Uiso 0.530(14) 1 calc R U P A 1
H16C H 0.598533 0.305517 0.471610 0.039 Uiso 0.470(14) 1 calc R U P A 2
H16D H 0.586431 0.218139 0.413910 0.039 Uiso 0.470(14) 1 calc R U P A 2
C17 C 0.6521(4) 0.1722(8) 0.4500(7) 0.037(2) Uani 0.530(14) 1 d D U P A 1
H17B H 0.650904 0.149728 0.500188 0.044 Uiso 0.530(14) 1 calc R U P A 1
H17A H 0.639721 0.116642 0.418231 0.044 Uiso 0.530(14) 1 calc R U P A 1
C18 C 0.7088(4) 0.1987(10) 0.4364(6) 0.038(2) Uani 0.530(14) 1 d D U P A 1
H18A H 0.730060 0.137871 0.429644 0.045 Uiso 0.530(14) 1 calc R U P A 1
H18B H 0.725966 0.236620 0.477310 0.045 Uiso 0.530(14) 1 calc R U P A 1
C19 C 0.7055(2) 0.2617(5) 0.3690(3) 0.0364(14) Uani 1 1 d D U . . .
H19A H 0.704145 0.218405 0.326134 0.044 Uiso 0.530(14) 1 calc R U P A 1
H19B H 0.737459 0.304944 0.368545 0.044 Uiso 0.530(14) 1 calc R U P A 1
H19C H 0.713478 0.243288 0.319762 0.044 Uiso 0.470(14) 1 calc R U P A 2
H19D H 0.736627 0.297717 0.392287 0.044 Uiso 0.470(14) 1 calc R U P A 2
C17' C 0.6601(5) 0.2018(11) 0.4720(6) 0.038(3) Uani 0.470(14) 1 d D U P A 2
H17C H 0.681836 0.242407 0.507426 0.046 Uiso 0.470(14) 1 calc R U P A 2
H17D H 0.646248 0.143027 0.496515 0.046 Uiso 0.470(14) 1 calc R U P A 2
C18' C 0.6926(6) 0.1705(8) 0.4116(7) 0.037(3) Uani 0.470(14) 1 d D U P A 2
H18D H 0.672157 0.122244 0.380409 0.044 Uiso 0.470(14) 1 calc R U P A 2
H18C H 0.726175 0.138123 0.431061 0.044 Uiso 0.470(14) 1 calc R U P A 2
N2 N 0.62459(18) 0.6327(3) 0.2340(2) 0.0232(10) Uani 1 1 d . . . . .
C21 C 0.5946(2) 0.6760(4) 0.2825(3) 0.0249(12) Uani 1 1 d D U . . .
P2 P 0.5891(3) 0.6117(5) 0.3669(3) 0.0282(8) Uani 0.591(9) 1 d D U P B 1
C26 C 0.5796(4) 0.7127(10) 0.4321(5) 0.031(2) Uani 0.591(9) 1 d D U P B 1
H26A H 0.599951 0.698297 0.478363 0.037 Uiso 0.591(9) 1 calc R U P B 1
H26B H 0.592175 0.776968 0.413729 0.037 Uiso 0.591(9) 1 calc R U P B 1
C27 C 0.5194(4) 0.7169(8) 0.4415(5) 0.035(2) Uani 0.591(9) 1 d D U P B 1
H27A H 0.512996 0.740651 0.490054 0.042 Uiso 0.591(9) 1 calc R U P B 1
H27B H 0.501281 0.762598 0.405913 0.042 Uiso 0.591(9) 1 calc R U P B 1
C28 C 0.4984(4) 0.6114(9) 0.4301(6) 0.036(2) Uani 0.591(9) 1 d D U P B 1
H28A H 0.511490 0.568837 0.470920 0.043 Uiso 0.591(9) 1 calc R U P B 1
H28B H 0.458785 0.611450 0.427046 0.043 Uiso 0.591(9) 1 calc R U P B 1
C29 C 0.5179(4) 0.5719(10) 0.3619(5) 0.0317(19) Uani 0.591(9) 1 d D U P B 1
H29A H 0.497487 0.600902 0.319604 0.038 Uiso 0.591(9) 1 calc R U P B 1
H29B H 0.514881 0.498508 0.359718 0.038 Uiso 0.591(9) 1 calc R U P B 1
P2' P 0.5926(4) 0.5968(8) 0.3615(4) 0.0282(8) Uani 0.409(9) 1 d D U P B 2
C26' C 0.5704(5) 0.6740(14) 0.4353(7) 0.032(2) Uani 0.409(9) 1 d D U P B 2
H26C H 0.597620 0.672787 0.476555 0.038 Uiso 0.409(9) 1 calc R U P B 2
H26D H 0.565235 0.743754 0.419329 0.038 Uiso 0.409(9) 1 calc R U P B 2
C27' C 0.5174(5) 0.6302(13) 0.4567(7) 0.035(2) Uani 0.409(9) 1 d D U P B 2
H27C H 0.523996 0.576891 0.492712 0.042 Uiso 0.409(9) 1 calc R U P B 2
H27D H 0.495089 0.682384 0.476891 0.042 Uiso 0.409(9) 1 calc R U P B 2
C28' C 0.4899(5) 0.5887(12) 0.3878(8) 0.035(2) Uani 0.409(9) 1 d D U P B 2
H28C H 0.458601 0.547975 0.398732 0.042 Uiso 0.409(9) 1 calc R U P B 2
H28D H 0.476975 0.643882 0.355983 0.042 Uiso 0.409(9) 1 calc R U P B 2
C29' C 0.5290(6) 0.5260(12) 0.3511(8) 0.032(2) Uani 0.409(9) 1 d D U P B 2
H29C H 0.517092 0.516869 0.299856 0.038 Uiso 0.409(9) 1 calc R U P B 2
H29D H 0.533122 0.459821 0.374044 0.038 Uiso 0.409(9) 1 calc R U P B 2
C22 C 0.5694(2) 0.7664(5) 0.2676(3) 0.0341(15) Uani 1 1 d . . . . .
H22 H 0.548475 0.795874 0.302036 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5745(3) 0.8137(5) 0.2033(4) 0.0364(15) Uani 1 1 d . . . . .
H23 H 0.556853 0.874960 0.192612 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6058(3) 0.7702(4) 0.1552(3) 0.0346(14) Uani 1 1 d . . . . .
H24 H 0.610438 0.801599 0.110657 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6305(3) 0.6804(4) 0.1719(3) 0.0290(13) Uani 1 1 d . . . . .
H25 H 0.652387 0.651253 0.138377 0.035 Uiso 1 1 calc R U . . .
N3 N 0.73636(19) 0.4880(3) 0.2433(2) 0.0200(10) Uani 1 1 d . . . . .
C31 C 0.7713(2) 0.5144(4) 0.2985(3) 0.0220(12) Uani 1 1 d . . . . .
C32 C 0.8263(3) 0.5120(4) 0.2926(3) 0.0270(13) Uani 1 1 d . . . . .
H32 H 0.850426 0.531102 0.331781 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8454(3) 0.4813(4) 0.2287(4) 0.0318(14) Uani 1 1 d . . . . .
H33 H 0.882855 0.479576 0.223558 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8096(2) 0.4533(5) 0.1728(3) 0.0329(14) Uani 1 1 d . . . . .
H34 H 0.821847 0.431540 0.128675 0.039 Uiso 1 1 calc R U . . .
C35 C 0.7558(2) 0.4576(4) 0.1822(3) 0.0291(13) Uani 1 1 d . . . . .
H35 H 0.731136 0.438109 0.143635 0.035 Uiso 1 1 calc R U . . .
P3 P 0.73951(6) 0.55870(11) 0.37688(7) 0.0213(3) Uani 1 1 d . . . . .
C36 C 0.7916(3) 0.5493(5) 0.4511(3) 0.0367(14) Uani 1 1 d D U . . .
H36A H 0.778928 0.507746 0.490003 0.044 Uiso 0.55(3) 1 calc R U P C 1
H36B H 0.824337 0.518764 0.434475 0.044 Uiso 0.55(3) 1 calc R U P C 1
H36C H 0.775667 0.529927 0.495800 0.044 Uiso 0.45(3) 1 calc R U P C 2
H36D H 0.818645 0.499015 0.440342 0.044 Uiso 0.45(3) 1 calc R U P C 2
C37 C 0.8033(8) 0.6551(7) 0.4780(9) 0.041(3) Uani 0.55(3) 1 d D U P C 1
H37A H 0.777025 0.675448 0.512027 0.050 Uiso 0.55(3) 1 calc R U P C 1
H37B H 0.839663 0.659037 0.502621 0.050 Uiso 0.55(3) 1 calc R U P C 1
C38 C 0.7991(5) 0.7214(8) 0.4134(10) 0.039(3) Uani 0.55(3) 1 d D U P C 1
H38A H 0.830365 0.711199 0.384967 0.047 Uiso 0.55(3) 1 calc R U P C 1
H38B H 0.798379 0.791943 0.428219 0.047 Uiso 0.55(3) 1 calc R U P C 1
C39 C 0.7462(3) 0.6943(4) 0.3674(4) 0.0350(14) Uani 1 1 d D U . . .
H39A H 0.748676 0.712793 0.316673 0.042 Uiso 0.55(3) 1 calc R U P C 1
H39B H 0.715148 0.729001 0.385644 0.042 Uiso 0.55(3) 1 calc R U P C 1
H39C H 0.737762 0.715502 0.317223 0.042 Uiso 0.45(3) 1 calc R U P C 2
H39D H 0.722528 0.730144 0.398655 0.042 Uiso 0.45(3) 1 calc R U P C 2
C37' C 0.8174(7) 0.6532(8) 0.4592(11) 0.041(3) Uani 0.45(3) 1 d D U P C 2
H37C H 0.802917 0.688835 0.499639 0.049 Uiso 0.45(3) 1 calc R U P C 2
H37D H 0.856603 0.646316 0.469621 0.049 Uiso 0.45(3) 1 calc R U P C 2
C38' C 0.8061(5) 0.7118(11) 0.3917(12) 0.040(3) Uani 0.45(3) 1 d D U P C 2
H38C H 0.829109 0.688783 0.354343 0.049 Uiso 0.45(3) 1 calc R U P C 2
H38D H 0.813007 0.783380 0.400579 0.049 Uiso 0.45(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4710(9) . ?
Cu1 P2' 2.140(10) . ?
Cu1 P1 2.2476(16) . ?
Cu1 P3 2.2495(15) . ?
Cu1 P2 2.312(6) . ?
Cu1 Cu2 2.6798(9) . ?
Cu2 N2 2.002(5) . ?
Cu2 N1 2.010(4) . ?
Cu2 N3 2.023(5) . ?
N1 C11 1.343(7) . ?
N1 C15 1.350(7) . ?
C11 C12 1.386(7) . ?
C11 P1 1.832(5) . ?
C12 C13 1.386(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
P1 C19 1.829(7) . ?
P1 C16 1.845(6) . ?
C16 C17' 1.512(11) . ?
C16 C17 1.543(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C17 C18 1.505(12) . ?
C17 H17B 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C19 1.518(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C18' 1.513(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C17' C18' 1.505(12) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' H18D 0.9900 . ?
C18' H18C 0.9900 . ?
N2 C25 1.348(7) . ?
N2 C21 1.355(7) . ?
C21 C22 1.387(9) . ?
C21 P2 1.817(7) . ?
C21 P2' 1.827(9) . ?
P2 C26 1.855(9) . ?
P2 C29 1.857(8) . ?
C26 C27 1.533(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.501(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
P2' C26' 1.849(10) . ?
P2' C29' 1.855(10) . ?
C26' C27' 1.536(14) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.522(14) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' C29' 1.500(15) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C22 C23 1.377(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N3 C35 1.343(7) . ?
N3 C31 1.349(7) . ?
C31 C32 1.390(9) . ?
C31 P3 1.826(6) . ?
C32 C33 1.387(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
P3 C36 1.835(6) . ?
P3 C39 1.841(6) . ?
C36 C37 1.530(11) . ?
C36 C37' 1.543(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37 C38 1.500(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.566(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C38' 1.552(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C37' C38' 1.498(14) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2' Cu1 P1 116.0(3) . . ?
P2' Cu1 P3 115.1(2) . . ?
P1 Cu1 P3 115.25(6) . . ?
P1 Cu1 P2 119.62(19) . . ?
P3 Cu1 P2 113.99(15) . . ?
P2' Cu1 Br1 103.9(2) . . ?
P1 Cu1 Br1 101.56(4) . . ?
P3 Cu1 Br1 102.00(4) . . ?
P2 Cu1 Br1 100.20(13) . . ?
P2' Cu1 Cu2 76.8(2) . . ?
P1 Cu1 Cu2 77.35(4) . . ?
P3 Cu1 Cu2 78.35(4) . . ?
P2 Cu1 Cu2 80.57(13) . . ?
Br1 Cu1 Cu2 178.90(4) . . ?
N2 Cu2 N1 121.42(19) . . ?
N2 Cu2 N3 115.50(18) . . ?
N1 Cu2 N3 117.20(17) . . ?
N2 Cu2 Cu1 97.04(13) . . ?
N1 Cu2 Cu1 99.29(12) . . ?
N3 Cu2 Cu1 97.97(13) . . ?
C11 N1 C15 118.5(5) . . ?
C11 N1 Cu2 120.2(3) . . ?
C15 N1 Cu2 121.3(4) . . ?
N1 C11 C12 121.4(5) . . ?
N1 C11 P1 113.9(4) . . ?
C12 C11 P1 124.6(4) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N1 C15 C14 122.4(5) . . ?
N1 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C19 P1 C11 103.0(3) . . ?
C19 P1 C16 94.1(3) . . ?
C11 P1 C16 106.2(3) . . ?
C19 P1 Cu1 115.8(2) . . ?
C11 P1 Cu1 118.41(18) . . ?
C16 P1 Cu1 116.0(2) . . ?
C17' C16 P1 105.5(6) . . ?
C17 C16 P1 105.6(5) . . ?
C17 C16 H16A 110.6 . . ?
P1 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
P1 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C17' C16 H16C 110.6 . . ?
P1 C16 H16C 110.6 . . ?
C17' C16 H16D 110.6 . . ?
P1 C16 H16D 110.6 . . ?
H16C C16 H16D 108.8 . . ?
C18 C17 C16 110.8(8) . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17B C17 H17A 108.1 . . ?
C17 C18 C19 106.4(8) . . ?
C17 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C18' C19 P1 104.4(6) . . ?
C18 C19 P1 108.2(6) . . ?
C18 C19 H19A 110.1 . . ?
P1 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
P1 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C18' C19 H19C 110.9 . . ?
P1 C19 H19C 110.9 . . ?
C18' C19 H19D 110.9 . . ?
P1 C19 H19D 110.9 . . ?
H19C C19 H19D 108.9 . . ?
C18' C17' C16 104.6(8) . . ?
C18' C17' H17C 110.8 . . ?
C16 C17' H17C 110.8 . . ?
C18' C17' H17D 110.8 . . ?
C16 C17' H17D 110.8 . . ?
H17C C17' H17D 108.9 . . ?
C17' C18' C19 108.7(9) . . ?
C17' C18' H18D 109.9 . . ?
C19 C18' H18D 109.9 . . ?
C17' C18' H18C 109.9 . . ?
C19 C18' H18C 109.9 . . ?
H18D C18' H18C 108.3 . . ?
C25 N2 C21 118.6(5) . . ?
C25 N2 Cu2 120.0(4) . . ?
C21 N2 Cu2 121.3(4) . . ?
N2 C21 C22 120.6(5) . . ?
N2 C21 P2 117.5(5) . . ?
C22 C21 P2 121.9(5) . . ?
N2 C21 P2' 110.1(5) . . ?
C22 C21 P2' 129.3(5) . . ?
C21 P2 C26 104.3(5) . . ?
C21 P2 C29 103.4(5) . . ?
C26 P2 C29 94.2(5) . . ?
C21 P2 Cu1 113.4(3) . . ?
C26 P2 Cu1 117.6(5) . . ?
C29 P2 Cu1 121.0(5) . . ?
C27 C26 P2 106.2(7) . . ?
C27 C26 H26A 110.5 . . ?
P2 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
P2 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C28 C27 C26 106.4(8) . . ?
C28 C27 H27A 110.4 . . ?
C26 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C26 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C29 C28 C27 108.5(8) . . ?
C29 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 P2 103.3(7) . . ?
C28 C29 H29A 111.1 . . ?
P2 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
P2 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C21 P2' C26' 107.9(7) . . ?
C21 P2' C29' 106.9(7) . . ?
C26' P2' C29' 93.5(6) . . ?
C21 P2' Cu1 121.4(4) . . ?
C26' P2' Cu1 113.4(7) . . ?
C29' P2' Cu1 110.1(7) . . ?
C27' C26' P2' 107.3(9) . . ?
C27' C26' H26C 110.3 . . ?
P2' C26' H26C 110.3 . . ?
C27' C26' H26D 110.3 . . ?
P2' C26' H26D 110.3 . . ?
H26C C26' H26D 108.5 . . ?
C28' C27' C26' 105.2(9) . . ?
C28' C27' H27C 110.7 . . ?
C26' C27' H27C 110.7 . . ?
C28' C27' H27D 110.7 . . ?
C26' C27' H27D 110.7 . . ?
H27C C27' H27D 108.8 . . ?
C29' C28' C27' 109.1(10) . . ?
C29' C28' H28C 109.9 . . ?
C27' C28' H28C 109.9 . . ?
C29' C28' H28D 109.9 . . ?
C27' C28' H28D 109.9 . . ?
H28C C28' H28D 108.3 . . ?
C28' C29' P2' 104.5(9) . . ?
C28' C29' H29C 110.9 . . ?
P2' C29' H29C 110.9 . . ?
C28' C29' H29D 110.9 . . ?
P2' C29' H29D 110.9 . . ?
H29C C29' H29D 108.9 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 118.4(6) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N2 C25 C24 122.3(6) . . ?
N2 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C35 N3 C31 118.5(5) . . ?
C35 N3 Cu2 120.4(4) . . ?
C31 N3 Cu2 121.1(4) . . ?
N3 C31 C32 121.4(5) . . ?
N3 C31 P3 113.8(4) . . ?
C32 C31 P3 124.7(4) . . ?
C33 C32 C31 119.2(6) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 119.3(6) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 118.6(6) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N3 C35 C34 123.1(5) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C31 P3 C36 105.0(3) . . ?
C31 P3 C39 101.4(3) . . ?
C36 P3 C39 94.4(3) . . ?
C31 P3 Cu1 117.44(19) . . ?
C36 P3 Cu1 118.0(2) . . ?
C39 P3 Cu1 117.1(2) . . ?
C37 C36 P3 107.0(6) . . ?
C37' C36 P3 106.2(6) . . ?
C37 C36 H36A 110.3 . . ?
P3 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
P3 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
C37' C36 H36C 110.5 . . ?
P3 C36 H36C 110.5 . . ?
C37' C36 H36D 110.5 . . ?
P3 C36 H36D 110.5 . . ?
H36C C36 H36D 108.7 . . ?
C38 C37 C36 106.7(8) . . ?
C38 C37 H37A 110.4 . . ?
C36 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 107.9(8) . . ?
C37 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C38' C39 P3 102.4(6) . . ?
C38 C39 P3 104.9(5) . . ?
C38 C39 H39A 110.8 . . ?
P3 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
P3 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
C38' C39 H39C 111.3 . . ?
P3 C39 H39C 111.3 . . ?
C38' C39 H39D 111.3 . . ?
P3 C39 H39D 111.3 . . ?
H39C C39 H39D 109.2 . . ?
C38' C37' C36 110.1(9) . . ?
C38' C37' H37C 109.6 . . ?
C36 C37' H37C 109.6 . . ?
C38' C37' H37D 109.6 . . ?
C36 C37' H37D 109.6 . . ?
H37C C37' H37D 108.2 . . ?
C37' C38' C39 106.4(9) . . ?
C37' C38' H38C 110.5 . . ?
C39 C38' H38C 110.5 . . ?
C37' C38' H38D 110.5 . . ?
C39 C38' H38D 110.5 . . ?
H38C C38' H38D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C11 C12 0.3(7) . . . . ?
Cu2 N1 C11 C12 -177.5(4) . . . . ?
C15 N1 C11 P1 178.7(4) . . . . ?
Cu2 N1 C11 P1 0.9(5) . . . . ?
N1 C11 C12 C13 -0.4(8) . . . . ?
P1 C11 C12 C13 -178.6(4) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C11 N1 C15 C14 -0.2(8) . . . . ?
Cu2 N1 C15 C14 177.6(4) . . . . ?
C13 C14 C15 N1 0.2(9) . . . . ?
N1 C11 P1 C19 -102.4(4) . . . . ?
C12 C11 P1 C19 75.9(5) . . . . ?
N1 C11 P1 C16 159.4(4) . . . . ?
C12 C11 P1 C16 -22.3(5) . . . . ?
N1 C11 P1 Cu1 26.8(4) . . . . ?
C12 C11 P1 Cu1 -154.8(4) . . . . ?
C19 P1 C16 C17' 16.7(7) . . . . ?
C11 P1 C16 C17' 121.5(7) . . . . ?
Cu1 P1 C16 C17' -104.6(7) . . . . ?
C19 P1 C16 C17 -6.6(6) . . . . ?
C11 P1 C16 C17 98.2(6) . . . . ?
Cu1 P1 C16 C17 -127.9(6) . . . . ?
P1 C16 C17 C18 28.8(12) . . . . ?
C16 C17 C18 C19 -41.6(14) . . . . ?
C17 C18 C19 P1 34.9(12) . . . . ?
C11 P1 C19 C18' -96.3(6) . . . . ?
C16 P1 C19 C18' 11.4(7) . . . . ?
Cu1 P1 C19 C18' 132.9(6) . . . . ?
C11 P1 C19 C18 -124.0(7) . . . . ?
C16 P1 C19 C18 -16.3(7) . . . . ?
Cu1 P1 C19 C18 105.2(7) . . . . ?
P1 C16 C17' C18' -40.1(12) . . . . ?
C16 C17' C18' C19 51.8(14) . . . . ?
P1 C19 C18' C17' -37.8(12) . . . . ?
C25 N2 C21 C22 1.5(8) . . . . ?
Cu2 N2 C21 C22 -175.1(4) . . . . ?
C25 N2 C21 P2 -178.1(5) . . . . ?
Cu2 N2 C21 P2 5.3(6) . . . . ?
C25 N2 C21 P2' 179.8(5) . . . . ?
Cu2 N2 C21 P2' 3.2(6) . . . . ?
N2 C21 P2 C26 150.5(5) . . . . ?
C22 C21 P2 C26 -29.1(7) . . . . ?
N2 C21 P2 C29 -111.6(6) . . . . ?
C22 C21 P2 C29 68.8(7) . . . . ?
N2 C21 P2 Cu1 21.3(6) . . . . ?
C22 C21 P2 Cu1 -158.3(4) . . . . ?
C21 P2 C26 C27 99.6(8) . . . . ?
C29 P2 C26 C27 -5.4(9) . . . . ?
Cu1 P2 C26 C27 -133.8(7) . . . . ?
P2 C26 C27 C28 30.6(10) . . . . ?
C26 C27 C28 C29 -49.7(11) . . . . ?
C27 C28 C29 P2 43.5(11) . . . . ?
C21 P2 C29 C28 -127.1(8) . . . . ?
C26 P2 C29 C28 -21.3(9) . . . . ?
Cu1 P2 C29 C28 104.6(8) . . . . ?
N2 C21 P2' C26' 162.4(6) . . . . ?
C22 C21 P2' C26' -19.5(10) . . . . ?
N2 C21 P2' C29' -98.1(7) . . . . ?
C22 C21 P2' C29' 80.0(9) . . . . ?
N2 C21 P2' Cu1 29.2(8) . . . . ?
C22 C21 P2' Cu1 -152.7(6) . . . . ?
C21 P2' C26' C27' 117.7(11) . . . . ?
C29' P2' C26' C27' 8.6(13) . . . . ?
Cu1 P2' C26' C27' -105.0(11) . . . . ?
P2' C26' C27' C28' -32.6(16) . . . . ?
C26' C27' C28' C29' 48.9(17) . . . . ?
C27' C28' C29' P2' -41.3(14) . . . . ?
C21 P2' C29' C28' -91.9(10) . . . . ?
C26' P2' C29' C28' 18.0(12) . . . . ?
Cu1 P2' C29' C28' 134.5(10) . . . . ?
N2 C21 C22 C23 0.0(8) . . . . ?
P2 C21 C22 C23 179.6(5) . . . . ?
P2' C21 C22 C23 -178.0(6) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C22 C23 C24 C25 0.8(9) . . . . ?
C21 N2 C25 C24 -1.9(8) . . . . ?
Cu2 N2 C25 C24 174.8(5) . . . . ?
C23 C24 C25 N2 0.7(9) . . . . ?
C35 N3 C31 C32 0.9(8) . . . . ?
Cu2 N3 C31 C32 -177.3(4) . . . . ?
C35 N3 C31 P3 177.8(4) . . . . ?
Cu2 N3 C31 P3 -0.5(5) . . . . ?
N3 C31 C32 C33 -0.3(8) . . . . ?
P3 C31 C32 C33 -176.8(4) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C31 N3 C35 C34 -0.9(8) . . . . ?
Cu2 N3 C35 C34 177.4(5) . . . . ?
C33 C34 C35 N3 0.2(9) . . . . ?
N3 C31 P3 C36 161.6(4) . . . . ?
C32 C31 P3 C36 -21.7(6) . . . . ?
N3 C31 P3 C39 -100.7(4) . . . . ?
C32 C31 P3 C39 76.0(5) . . . . ?
N3 C31 P3 Cu1 28.2(4) . . . . ?
C32 C31 P3 Cu1 -155.1(4) . . . . ?
C31 P3 C36 C37 116.2(10) . . . . ?
C39 P3 C36 C37 13.2(10) . . . . ?
Cu1 P3 C36 C37 -110.7(10) . . . . ?
C31 P3 C36 C37' 95.9(11) . . . . ?
C39 P3 C36 C37' -7.1(11) . . . . ?
Cu1 P3 C36 C37' -131.1(11) . . . . ?
P3 C36 C37 C38 -36.4(12) . . . . ?
C36 C37 C38 C39 47.3(11) . . . . ?
C37 C38 C39 P3 -36.0(10) . . . . ?
C31 P3 C39 C38' -76.0(10) . . . . ?
C36 P3 C39 C38' 30.2(10) . . . . ?
Cu1 P3 C39 C38' 154.8(9) . . . . ?
C31 P3 C39 C38 -93.8(9) . . . . ?
C36 P3 C39 C38 12.4(9) . . . . ?
Cu1 P3 C39 C38 137.1(8) . . . . ?
P3 C36 C37' C38' -19.8(14) . . . . ?
C36 C37' C38' C39 43.6(14) . . . . ?
P3 C39 C38' C37' -46.1(11) . . . . ?

_refine_diff_density_max         1.849
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.178



